3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one

C91H95N15O15S3 — CID 121366695

IUPAC3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one
SMILESCc1cc(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c1
InChIInChI=1S/C91H95N15O15S3/c1-58(2)104(68-23-20-62-46-71(89(107)119-77(62)49-68)86-92-74-14-8-11-17-82(74)122-86)55-65-52-101(98-95-65)26-29-110-32-35-113-38-41-116-80-44-61(7)45-81(117-42-39-114-36-33-111-30-27-102-53-66(96-99-102)56-105(59(3)4)69-24-21-63-47-72(90(108)120-78(63)50-69)87-93-75-15-9-12-18-83(75)123-87)85(80)118-43-40-115-37-34-112-31-28-103-54-67(97-100-103)57-106(60(5)6)70-25-22-64-48-73(91(109)121-79(64)51-70)88-94-76-16-10-13-19-84(76)124-88/h8-25,44-54,58-60H,26-43,55-57H2,1-7H3
InChIKeyOKYUNHHWBDEJJR-UHFFFAOYSA-N
MW1735.05 g/mol
LogP15.50
Rot. Bonds45

About 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one (PubChem CID 121366695) has the molecular formula C91H95N15O15S3 and a molecular weight of 1735.05 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one
PubChem CID121366695
Molecular FormulaC91H95N15O15S3
Molecular Weight1735.05 g/mol
Exact Mass1733.63
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one
SMILESCc1cc(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c1
InChIInChI=1S/C91H95N15O15S3/c1-58(2)104(68-23-20-62-46-71(89(107)119-77(62)49-68)86-92-74-14-8-11-17-82(74)122-86)55-65-52-101(98-95-65)26-29-110-32-35-113-38-41-116-80-44-61(7)45-81(117-42-39-114-36-33-111-30-27-102-53-66(96-99-102)56-105(59(3)4)69-24-21-63-47-72(90(108)120-78(63)50-69)87-93-75-15-9-12-18-83(75)123-87)85(80)118-43-40-115-37-34-112-31-28-103-54-67(97-100-103)57-106(60(5)6)70-25-22-64-48-73(91(109)121-79(64)51-70)88-94-76-16-10-13-19-84(76)124-88/h8-25,44-54,58-60H,26-43,55-57H2,1-7H3
InChIKeyOKYUNHHWBDEJJR-UHFFFAOYSA-N
XLogP15.50
TPSA314.22 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds45
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.05
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one (CID 121366695) is 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one is Cc1cc(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
The InChIKey is OKYUNHHWBDEJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H95N15O15S3/c1-58(2)104(68-23-20-62-46-71(89(107)119-77(62)49-68)86-92-74-14-8-11-17-82(74)122-86)55-65-52-101(98-95-65)26-29-110-32-35-113-38-41-116-80-44-61(7)45-81(117-42-39-114-36-33-111-30-27-102-53-66(96-99-102)56-105(59(3)4)69-24-21-63-47-72(90(108)120-78(63)50-69)87-93-75-15-9-12-18-83(75)123-87)85(80)118-43-40-115-37-34-112-31-28-103-54-67(97-100-103)57-106(60(5)6)70-25-22-64-48-73(91(109)121-79(64)51-70)88-94-76-16-10-13-19-84(76)124-88/h8-25,44-54,58-60H,26-43,55-57H2,1-7H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one has a molecular weight of 1735.05 g/mol, XLogP of 15.50, 45 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2,3-bis[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one is sourced from PubChem (CID 121366695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).