4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate

C102H75N9O7S6 — CID 87666581

IUPAC4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1)OC(=O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1
InChIInChI=1S/C102H75N9O7S6/c103-93(117-100(112)27-13-63-115-85-65-77(53-41-71(85)43-60-98-108-83-19-5-11-25-91(83)123-98)110(73-45-29-67(30-46-73)37-56-94-104-79-15-1-7-21-87(79)119-94)74-47-31-68(32-48-74)38-57-95-105-80-16-2-8-22-88(80)120-95)55-62-102(114)118-101(113)28-14-64-116-86-66-78(54-42-72(86)44-61-99-109-84-20-6-12-26-92(84)124-99)111(75-49-33-69(34-50-75)39-58-96-106-81-17-3-9-23-89(81)121-96)76-51-35-70(36-52-76)40-59-97-107-82-18-4-10-24-90(82)122-97/h1-12,15-26,29-54,56-61,65-66,103H,13-14,27-28,55,62-64H2/b56-37+,57-38+,58-39+,59-40+,60-43+,61-44+,103-93-
InChIKeyURLGYHCREGMDQE-CTDQQKQISA-N
MW1731.18 g/mol
LogP27.70
Rot. Bonds31

About 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate

4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate (PubChem CID 87666581) has the molecular formula C102H75N9O7S6 and a molecular weight of 1731.18 g/mol. Its IUPAC name is 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate.

Molecular Properties

Compound Name4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate
PubChem CID87666581
Molecular FormulaC102H75N9O7S6
Molecular Weight1731.18 g/mol
Exact Mass1729.41
IUPAC Name4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1)OC(=O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1
InChIInChI=1S/C102H75N9O7S6/c103-93(117-100(112)27-13-63-115-85-65-77(53-41-71(85)43-60-98-108-83-19-5-11-25-91(83)123-98)110(73-45-29-67(30-46-73)37-56-94-104-79-15-1-7-21-87(79)119-94)74-47-31-68(32-48-74)38-57-95-105-80-16-2-8-22-88(80)120-95)55-62-102(114)118-101(113)28-14-64-116-86-66-78(54-42-72(86)44-61-99-109-84-20-6-12-26-92(84)124-99)111(75-49-33-69(34-50-75)39-58-96-106-81-17-3-9-23-89(81)121-96)76-51-35-70(36-52-76)40-59-97-107-82-18-4-10-24-90(82)122-97/h1-12,15-26,29-54,56-61,65-66,103H,13-14,27-28,55,62-64H2/b56-37+,57-38+,58-39+,59-40+,60-43+,61-44+,103-93-
InChIKeyURLGYHCREGMDQE-CTDQQKQISA-N
XLogP27.70
TPSA195.80 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001731.18
LogP ≤ 527.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate?
The IUPAC name of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate (CID 87666581) is 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate.
What is the SMILES notation for 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate?
The canonical SMILES for 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate is [H]/N=C(/CCC(=O)OC(=O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1)OC(=O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1.
What is the InChIKey of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate?
The InChIKey is URLGYHCREGMDQE-CTDQQKQISA-N. The full InChI is InChI=1S/C102H75N9O7S6/c103-93(117-100(112)27-13-63-115-85-65-77(53-41-71(85)43-60-98-108-83-19-5-11-25-91(83)123-98)110(73-45-29-67(30-46-73)37-56-94-104-79-15-1-7-21-87(79)119-94)74-47-31-68(32-48-74)38-57-95-105-80-16-2-8-22-88(80)120-95)55-62-102(114)118-101(113)28-14-64-116-86-66-78(54-42-72(86)44-61-99-109-84-20-6-12-26-92(84)124-99)111(75-49-33-69(34-50-75)39-58-96-106-81-17-3-9-23-89(81)121-96)76-51-35-70(36-52-76)40-59-97-107-82-18-4-10-24-90(82)122-97/h1-12,15-26,29-54,56-61,65-66,103H,13-14,27-28,55,62-64H2/b56-37+,57-38+,58-39+,59-40+,60-43+,61-44+,103-93-.
What are the key properties of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate?
4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate has a molecular weight of 1731.18 g/mol, XLogP of 27.70, 31 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyl 4-[4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoyloxy]-4-iminobutanoate is sourced from PubChem (CID 87666581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).