4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C20H18N6O4S2 — CID 55942205

IUPAC4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)n2)c[nH]1
InChIInChI=1S/C20H18N6O4S2/c21-17(27)13-8-11(9-22-13)14-10-31-20(23-14)24-19(28)15-5-3-7-26(15)18-12-4-1-2-6-16(12)32(29,30)25-18/h1-2,4,6,8-10,15,22H,3,5,7H2,(H2,21,27)(H,23,24,28)/t15-/m0/s1
InChIKeyUAHRKMMKZBLQPV-HNNXBMFYSA-N
MW470.54 g/mol
LogP1.79
Rot. Bonds4

About 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55942205) has the molecular formula C20H18N6O4S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55942205
Molecular FormulaC20H18N6O4S2
Molecular Weight470.54 g/mol
Exact Mass470.08
IUPAC Name4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)n2)c[nH]1
InChIInChI=1S/C20H18N6O4S2/c21-17(27)13-8-11(9-22-13)14-10-31-20(23-14)24-19(28)15-5-3-7-26(15)18-12-4-1-2-6-16(12)32(29,30)25-18/h1-2,4,6,8-10,15,22H,3,5,7H2,(H2,21,27)(H,23,24,28)/t15-/m0/s1
InChIKeyUAHRKMMKZBLQPV-HNNXBMFYSA-N
XLogP1.79
TPSA150.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indole-2-carboxamide
CID 167814774
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 55934915
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55942486
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119450909
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55556991
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 55935415
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 56578436

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55942205) is 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)n2)c[nH]1.
What is the InChIKey of 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is UAHRKMMKZBLQPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N6O4S2/c21-17(27)13-8-11(9-22-13)14-10-31-20(23-14)24-19(28)15-5-3-7-26(15)18-12-4-1-2-6-16(12)32(29,30)25-18/h1-2,4,6,8-10,15,22H,3,5,7H2,(H2,21,27)(H,23,24,28)/t15-/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55942205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).