7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C16H12ClN3O2S — CID 75405429

IUPAC7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3ccncc3)Sc3ccc(Cl)cc3N12
InChIInChI=1S/C16H12ClN3O2S/c17-10-1-2-13-12(9-10)20-14(21)3-6-16(20,23-13)15(22)19-11-4-7-18-8-5-11/h1-2,4-5,7-9H,3,6H2,(H,18,19,22)
InChIKeySNKDJNAVYHMJID-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.30
Rot. Bonds2

About 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 75405429) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID75405429
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3ccncc3)Sc3ccc(Cl)cc3N12
InChIInChI=1S/C16H12ClN3O2S/c17-10-1-2-13-12(9-10)20-14(21)3-6-16(20,23-13)15(22)19-11-4-7-18-8-5-11/h1-2,4-5,7-9H,3,6H2,(H,18,19,22)
InChIKeySNKDJNAVYHMJID-UHFFFAOYSA-N
XLogP3.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide 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

N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 75417479
(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 95045757
2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 75417415
N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55612658
N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573795
7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51126164
N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42954977
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573752
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55497394
N-(4-acetyl-1,3-thiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55457240
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 75405429) is 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C1CCC2(C(=O)Nc3ccncc3)Sc3ccc(Cl)cc3N12.
What is the InChIKey of 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is SNKDJNAVYHMJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-10-1-2-13-12(9-10)20-14(21)3-6-16(20,23-13)15(22)19-11-4-7-18-8-5-11/h1-2,4-5,7-9H,3,6H2,(H,18,19,22).
What are the key properties of 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 345.81 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 75405429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).