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

C17H12Cl2N4O5S — CID 171342199

IUPAC2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCc1[nH]c(C(=O)Nc2nc3c(N4CCOC4=O)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N4O5S/c1-6-10(18)11(19)13(20-6)14(24)22-16-21-12-8(23-2-3-28-17(23)27)4-7(15(25)26)5-9(12)29-16/h4-5,20H,2-3H2,1H3,(H,25,26)(H,21,22,24)
InChIKeyWNQQQYLDBMCKGT-UHFFFAOYSA-N
MW455.28 g/mol
LogP4.15
Rot. Bonds4

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

2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 171342199) has the molecular formula C17H12Cl2N4O5S and a molecular weight of 455.28 g/mol. Its IUPAC name is 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID171342199
Molecular FormulaC17H12Cl2N4O5S
Molecular Weight455.28 g/mol
Exact Mass453.99
IUPAC Name2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCc1[nH]c(C(=O)Nc2nc3c(N4CCOC4=O)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N4O5S/c1-6-10(18)11(19)13(20-6)14(24)22-16-21-12-8(23-2-3-28-17(23)27)4-7(15(25)26)5-9(12)29-16/h4-5,20H,2-3H2,1H3,(H,25,26)(H,21,22,24)
InChIKeyWNQQQYLDBMCKGT-UHFFFAOYSA-N
XLogP4.15
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-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

Related Compounds

2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid
CID 171344415
methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 156579343
methyl 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 151783095
7-chloro-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 150601996
methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
CID 164529974
2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87933707
3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride
CID 164529964
N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 169426047
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615
N-[2-(4-aminopiperidin-1-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164529901
4-bromo-3-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
CID 107813666
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 5003139

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid (CID 171342199) is 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid is Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC4=O)cc(C(=O)O)cc3s2)c(Cl)c1Cl.
What is the InChIKey of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is WNQQQYLDBMCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O5S/c1-6-10(18)11(19)13(20-6)14(24)22-16-21-12-8(23-2-3-28-17(23)27)4-7(15(25)26)5-9(12)29-16/h4-5,20H,2-3H2,1H3,(H,25,26)(H,21,22,24).
What are the key properties of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid?
2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 455.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 171342199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).