N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide

C21H18N2O3S2 — CID 96534975

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2csc(-c3ccccc3)n2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H18N2O3S2/c1-15-7-9-17(10-8-15)23(18-11-12-28(25,26)14-18)21(24)19-13-27-20(22-19)16-5-3-2-4-6-16/h2-13,18H,14H2,1H3/t18-/m0/s1
InChIKeyUOAHTPUUYGTCJZ-SFHVURJKSA-N
MW410.52 g/mol
LogP4.08
Rot. Bonds4

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 96534975) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID96534975
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2csc(-c3ccccc3)n2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H18N2O3S2/c1-15-7-9-17(10-8-15)23(18-11-12-28(25,26)14-18)21(24)19-13-27-20(22-19)16-5-3-2-4-6-16/h2-13,18H,14H2,1H3/t18-/m0/s1
InChIKeyUOAHTPUUYGTCJZ-SFHVURJKSA-N
XLogP4.08
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide (CID 96534975) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide is Cc1ccc(N(C(=O)c2csc(-c3ccccc3)n2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is UOAHTPUUYGTCJZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-15-7-9-17(10-8-15)23(18-11-12-28(25,26)14-18)21(24)19-13-27-20(22-19)16-5-3-2-4-6-16/h2-13,18H,14H2,1H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 96534975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).