N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C19H16ClN3O2S — CID 2920849

IUPACN-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1Cl
InChIInChI=1S/C19H16ClN3O2S/c1-11-6-7-13(9-14(11)20)23-10-12(8-17(23)24)18(25)22-19-21-15-4-2-3-5-16(15)26-19/h2-7,9,12H,8,10H2,1H3,(H,21,22,25)
InChIKeyYBQHPNKAUKXFTI-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.25
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2920849) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2920849
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1Cl
InChIInChI=1S/C19H16ClN3O2S/c1-11-6-7-13(9-14(11)20)23-10-12(8-17(23)24)18(25)22-19-21-15-4-2-3-5-16(15)26-19/h2-7,9,12H,8,10H2,1H3,(H,21,22,25)
InChIKeyYBQHPNKAUKXFTI-UHFFFAOYSA-N
XLogP4.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 2920849) is N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YBQHPNKAUKXFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-11-6-7-13(9-14(11)20)23-10-12(8-17(23)24)18(25)22-19-21-15-4-2-3-5-16(15)26-19/h2-7,9,12H,8,10H2,1H3,(H,21,22,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 385.88 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2920849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).