7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid

C14H8Cl3N3O3S — CID 150601996

IUPAC7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)c(Cl)c3s2)c(Cl)c1Cl
InChIInChI=1S/C14H8Cl3N3O3S/c1-4-7(15)9(17)10(18-4)12(21)20-14-19-6-3-2-5(13(22)23)8(16)11(6)24-14/h2-3,18H,1H3,(H,22,23)(H,19,20,21)
InChIKeyISBKDYWRRCDUJE-UHFFFAOYSA-N
MW404.66 g/mol
LogP4.84
Rot. Bonds3

About 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid

7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 150601996) has the molecular formula C14H8Cl3N3O3S and a molecular weight of 404.66 g/mol. Its IUPAC name is 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID150601996
Molecular FormulaC14H8Cl3N3O3S
Molecular Weight404.66 g/mol
Exact Mass402.94
IUPAC Name7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)c(Cl)c3s2)c(Cl)c1Cl
InChIInChI=1S/C14H8Cl3N3O3S/c1-4-7(15)9(17)10(18-4)12(21)20-14-19-6-3-2-5(13(22)23)8(16)11(6)24-14/h2-3,18H,1H3,(H,22,23)(H,19,20,21)
InChIKeyISBKDYWRRCDUJE-UHFFFAOYSA-N
XLogP4.84
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid (CID 150601996) is 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid is Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)c(Cl)c3s2)c(Cl)c1Cl.
What is the InChIKey of 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ISBKDYWRRCDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3O3S/c1-4-7(15)9(17)10(18-4)12(21)20-14-19-6-3-2-5(13(22)23)8(16)11(6)24-14/h2-3,18H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 404.66 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 150601996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).