(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide

C16H16FN3O4S2 — CID 26207190

IUPAC(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3CCS(=O)(=O)C3)n2)c(F)c1
InChIInChI=1S/C16H16FN3O4S2/c1-9(21)18-11-2-3-12(13(17)6-11)14-7-25-16(19-14)20-15(22)10-4-5-26(23,24)8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,21)(H,19,20,22)/t10-/m1/s1
InChIKeyLRJKUILZBFWGMM-SNVBAGLBSA-N
MW397.45 g/mol
LogP2.28
Rot. Bonds4

About (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 26207190) has the molecular formula C16H16FN3O4S2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID26207190
Molecular FormulaC16H16FN3O4S2
Molecular Weight397.45 g/mol
Exact Mass397.06
IUPAC Name(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3CCS(=O)(=O)C3)n2)c(F)c1
InChIInChI=1S/C16H16FN3O4S2/c1-9(21)18-11-2-3-12(13(17)6-11)14-7-25-16(19-14)20-15(22)10-4-5-26(23,24)8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,21)(H,19,20,22)/t10-/m1/s1
InChIKeyLRJKUILZBFWGMM-SNVBAGLBSA-N
XLogP2.28
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide with MolForge

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Related Compounds

trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40856431
(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 40938479
N-[2-[[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 55649957
(3R)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 51534994
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-aminocyclohexane-1-carboxamide
CID 119275665
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 16566655
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-[3-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 9173860
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]morpholine-3-carboxamide;hydrochloride
CID 119697771
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 17421007

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (CID 26207190) is (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3CCS(=O)(=O)C3)n2)c(F)c1.
What is the InChIKey of (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is LRJKUILZBFWGMM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16FN3O4S2/c1-9(21)18-11-2-3-12(13(17)6-11)14-7-25-16(19-14)20-15(22)10-4-5-26(23,24)8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,21)(H,19,20,22)/t10-/m1/s1.
What are the key properties of (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 26207190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).