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

C14H12F2N2O3S2 — CID 40938479

IUPAC(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H12F2N2O3S2/c15-10-2-1-8(5-11(10)16)12-6-22-14(17-12)18-13(19)9-3-4-23(20,21)7-9/h1-2,5-6,9H,3-4,7H2,(H,17,18,19)/t9-/m1/s1
InChIKeyNOIUJJIKPPYWTC-SECBINFHSA-N
MW358.39 g/mol
LogP2.46
Rot. Bonds3

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

(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 40938479) has the molecular formula C14H12F2N2O3S2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID40938479
Molecular FormulaC14H12F2N2O3S2
Molecular Weight358.39 g/mol
Exact Mass358.03
IUPAC Name(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H12F2N2O3S2/c15-10-2-1-8(5-11(10)16)12-6-22-14(17-12)18-13(19)9-3-4-23(20,21)7-9/h1-2,5-6,9H,3-4,7H2,(H,17,18,19)/t9-/m1/s1
InChIKeyNOIUJJIKPPYWTC-SECBINFHSA-N
XLogP2.46
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 51534994
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9046754
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 17421007
(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 26207190
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 16566655
1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide
CID 47011446
1-(4-chlorophenyl)sulfonyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16827220
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16827221
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide
CID 112765234
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 7733333
5-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 26694315
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (CID 40938479) is (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is NOIUJJIKPPYWTC-SECBINFHSA-N. The full InChI is InChI=1S/C14H12F2N2O3S2/c15-10-2-1-8(5-11(10)16)12-6-22-14(17-12)18-13(19)9-3-4-23(20,21)7-9/h1-2,5-6,9H,3-4,7H2,(H,17,18,19)/t9-/m1/s1.
What are the key properties of (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 40938479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).