N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide

C17H19N3O4S2 — CID 16566655

IUPACN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C17H19N3O4S2/c1-11(21)18-8-12-2-4-13(5-3-12)15-9-25-17(19-15)20-16(22)14-6-7-26(23,24)10-14/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyIPYUHEBGLPTHIV-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.82
Rot. Bonds5

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

N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 16566655) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID16566655
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC NameN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C17H19N3O4S2/c1-11(21)18-8-12-2-4-13(5-3-12)15-9-25-17(19-15)20-16(22)14-6-7-26(23,24)10-14/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyIPYUHEBGLPTHIV-UHFFFAOYSA-N
XLogP1.82
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 17421007
(3R)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 51534994
(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 40938479
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 108762412
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419
ethyl N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamate
CID 108739772
(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 26207190
4-(acetamidomethyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 46820023
4-(acetamidomethyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
CID 46629026
1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide
CID 47011446
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 42568023
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chlorobenzamide
CID 108762417

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (CID 16566655) is N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is IPYUHEBGLPTHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-11(21)18-8-12-2-4-13(5-3-12)15-9-25-17(19-15)20-16(22)14-6-7-26(23,24)10-14/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 16566655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).