N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C18H14ClN3O3S — CID 75417479

IUPACN-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C23CCC(=O)N2c2cc(Cl)ccc2S3)cc1
InChIInChI=1S/C18H14ClN3O3S/c19-11-3-6-14-13(9-11)22-15(23)7-8-18(22,26-14)17(25)21-12-4-1-10(2-5-12)16(20)24/h1-6,9H,7-8H2,(H2,20,24)(H,21,25)
InChIKeyXOYODLLNCXFWQD-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.01
Rot. Bonds3

About N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 75417479) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID75417479
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC NameN-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C23CCC(=O)N2c2cc(Cl)ccc2S3)cc1
InChIInChI=1S/C18H14ClN3O3S/c19-11-3-6-14-13(9-11)22-15(23)7-8-18(22,26-14)17(25)21-12-4-1-10(2-5-12)16(20)24/h1-6,9H,7-8H2,(H2,20,24)(H,21,25)
InChIKeyXOYODLLNCXFWQD-UHFFFAOYSA-N
XLogP3.01
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 75405429
N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55612658
(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
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
[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
(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17480517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 5191667
[2-(4-hydroxyanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 27911015
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 75417479) is N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is NC(=O)c1ccc(NC(=O)C23CCC(=O)N2c2cc(Cl)ccc2S3)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is XOYODLLNCXFWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c19-11-3-6-14-13(9-11)22-15(23)7-8-18(22,26-14)17(25)21-12-4-1-10(2-5-12)16(20)24/h1-6,9H,7-8H2,(H2,20,24)(H,21,25).
What are the key properties of N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 387.85 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 75417479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).