(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid

C33H25N3O4S — CID 177385362

IUPAC(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(/C=C/c3nc4ccc(/C=C(/C#N)C(=O)O)cc4s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H25N3O4S/c1-39-28-13-9-26(10-14-28)36(27-11-15-29(40-2)16-12-27)25-7-3-22(4-8-25)6-18-32-35-30-17-5-23(20-31(30)41-32)19-24(21-34)33(37)38/h3-20H,1-2H3,(H,37,38)/b18-6+,24-19-
InChIKeyVVPTXPFMYIJQLI-DWNORBPUSA-N
MW559.65 g/mol
LogP7.95
Rot. Bonds9

About (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid

(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid (PubChem CID 177385362) has the molecular formula C33H25N3O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
PubChem CID177385362
Molecular FormulaC33H25N3O4S
Molecular Weight559.65 g/mol
Exact Mass559.16
IUPAC Name(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(/C=C/c3nc4ccc(/C=C(/C#N)C(=O)O)cc4s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H25N3O4S/c1-39-28-13-9-26(10-14-28)36(27-11-15-29(40-2)16-12-27)25-7-3-22(4-8-25)6-18-32-35-30-17-5-23(20-31(30)41-32)19-24(21-34)33(37)38/h3-20H,1-2H3,(H,37,38)/b18-6+,24-19-
InChIKeyVVPTXPFMYIJQLI-DWNORBPUSA-N
XLogP7.95
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid (CID 177385362) is (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid is COc1ccc(N(c2ccc(/C=C/c3nc4ccc(/C=C(/C#N)C(=O)O)cc4s3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
The InChIKey is VVPTXPFMYIJQLI-DWNORBPUSA-N. The full InChI is InChI=1S/C33H25N3O4S/c1-39-28-13-9-26(10-14-28)36(27-11-15-29(40-2)16-12-27)25-7-3-22(4-8-25)6-18-32-35-30-17-5-23(20-31(30)41-32)19-24(21-34)33(37)38/h3-20H,1-2H3,(H,37,38)/b18-6+,24-19-.
What are the key properties of (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid has a molecular weight of 559.65 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid is sourced from PubChem (CID 177385362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).