6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid

C30H24N4O3S — CID 46841060

IUPAC6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(=O)O
InChIInChI=1S/C30H24N4O3S/c1-18-7-2-3-9-21(18)22-14-15-23(31-27(22)28(35)36)20-13-12-19-8-6-16-34(25(19)17-20)30(37)33-29-32-24-10-4-5-11-26(24)38-29/h2-5,7,9-15,17H,6,8,16H2,1H3,(H,35,36)(H,32,33,37)
InChIKeyVXEHJUXIVPBWMD-UHFFFAOYSA-N
MW520.61 g/mol
LogP7.02
Rot. Bonds4

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid (PubChem CID 46841060) has the molecular formula C30H24N4O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid
PubChem CID46841060
Molecular FormulaC30H24N4O3S
Molecular Weight520.61 g/mol
Exact Mass520.16
IUPAC Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(=O)O
InChIInChI=1S/C30H24N4O3S/c1-18-7-2-3-9-21(18)22-14-15-23(31-27(22)28(35)36)20-13-12-19-8-6-16-34(25(19)17-20)30(37)33-29-32-24-10-4-5-11-26(24)38-29/h2-5,7,9-15,17H,6,8,16H2,1H3,(H,35,36)(H,32,33,37)
InChIKeyVXEHJUXIVPBWMD-UHFFFAOYSA-N
XLogP7.02
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid (CID 46841060) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid is Cc1ccccc1-c1ccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(=O)O.
What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid?
The InChIKey is VXEHJUXIVPBWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3S/c1-18-7-2-3-9-21(18)22-14-15-23(31-27(22)28(35)36)20-13-12-19-8-6-16-34(25(19)17-20)30(37)33-29-32-24-10-4-5-11-26(24)38-29/h2-5,7,9-15,17H,6,8,16H2,1H3,(H,35,36)(H,32,33,37).
What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid?
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid has a molecular weight of 520.61 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 46841060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).