2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

C59H53N11O6S4 — CID 157107811

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCn3ccnc3)s1)CC2.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CN3CCC3c3ccccc3)s1)CC2
InChIInChI=1S/C31H27N5O3S2.C28H26N6O3S2/c37-28(34-30-32-23-11-4-5-12-25(23)40-30)21-10-6-9-19-13-15-36(17-22(19)21)31-33-27(29(38)39)26(41-31)18-35-16-14-24(35)20-7-2-1-3-8-20;35-25(32-27-30-21-8-1-2-9-22(21)38-27)19-7-5-6-18-11-14-34(16-20(18)19)28-31-24(26(36)37)23(39-28)10-3-4-13-33-15-12-29-17-33/h1-12,24H,13-18H2,(H,38,39)(H,32,34,37);1-2,5-9,12,15,17H,3-4,10-11,13-14,16H2,(H,36,37)(H,30,32,35)
InChIKeyAGMRIMZBZGNDBN-UHFFFAOYSA-N
MW1140.41 g/mol
LogP11.70
Rot. Bonds16

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157107811) has the molecular formula C59H53N11O6S4 and a molecular weight of 1140.41 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID157107811
Molecular FormulaC59H53N11O6S4
Molecular Weight1140.41 g/mol
Exact Mass1139.31
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCn3ccnc3)s1)CC2.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CN3CCC3c3ccccc3)s1)CC2
InChIInChI=1S/C31H27N5O3S2.C28H26N6O3S2/c37-28(34-30-32-23-11-4-5-12-25(23)40-30)21-10-6-9-19-13-15-36(17-22(19)21)31-33-27(29(38)39)26(41-31)18-35-16-14-24(35)20-7-2-1-3-8-20;35-25(32-27-30-21-8-1-2-9-22(21)38-27)19-7-5-6-18-11-14-34(16-20(18)19)28-31-24(26(36)37)23(39-28)10-3-4-13-33-15-12-29-17-33/h1-12,24H,13-18H2,(H,38,39)(H,32,34,37);1-2,5-9,12,15,17H,3-4,10-11,13-14,16H2,(H,36,37)(H,30,32,35)
InChIKeyAGMRIMZBZGNDBN-UHFFFAOYSA-N
XLogP11.70
TPSA211.90 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.41
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 157107811) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCn3ccnc3)s1)CC2.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CN3CCC3c3ccccc3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AGMRIMZBZGNDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S2.C28H26N6O3S2/c37-28(34-30-32-23-11-4-5-12-25(23)40-30)21-10-6-9-19-13-15-36(17-22(19)21)31-33-27(29(38)39)26(41-31)18-35-16-14-24(35)20-7-2-1-3-8-20;35-25(32-27-30-21-8-1-2-9-22(21)38-27)19-7-5-6-18-11-14-34(16-20(18)19)28-31-24(26(36)37)23(39-28)10-3-4-13-33-15-12-29-17-33/h1-12,24H,13-18H2,(H,38,39)(H,32,34,37);1-2,5-9,12,15,17H,3-4,10-11,13-14,16H2,(H,36,37)(H,30,32,35).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1140.41 g/mol, XLogP of 11.70, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-imidazol-1-ylbutyl)-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157107811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).