(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide

C12H13N3O4S2 — CID 6724736

IUPAC(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
SMILESO=C(N[C@@H](CO)C(=O)NC1=NCCS1)C(=O)c1cccs1
InChIInChI=1S/C12H13N3O4S2/c16-6-7(10(18)15-12-13-3-5-21-12)14-11(19)9(17)8-2-1-4-20-8/h1-2,4,7,16H,3,5-6H2,(H,14,19)(H,13,15,18)/t7-/m0/s1
InChIKeyXMSTWGFIXWZIRP-ZETCQYMHSA-N
MW327.39 g/mol
LogP-0.37
Rot. Bonds5

About (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide

(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide (PubChem CID 6724736) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
PubChem CID6724736
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
SMILESO=C(N[C@@H](CO)C(=O)NC1=NCCS1)C(=O)c1cccs1
InChIInChI=1S/C12H13N3O4S2/c16-6-7(10(18)15-12-13-3-5-21-12)14-11(19)9(17)8-2-1-4-20-8/h1-2,4,7,16H,3,5-6H2,(H,14,19)(H,13,15,18)/t7-/m0/s1
InChIKeyXMSTWGFIXWZIRP-ZETCQYMHSA-N
XLogP-0.37
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 6723976
N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 5048892
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724682
2-oxo-N-(1-phenylethyl)-2-thiophen-2-ylacetamide
CID 82121215
N-[(2S)-3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724691
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 745467
(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724674
N-benzyl-2-oxo-2-thiophen-2-ylacetamide
CID 13301283
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylhexanamide
CID 40537911
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
The IUPAC name of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide (CID 6724736) is (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide is O=C(N[C@@H](CO)C(=O)NC1=NCCS1)C(=O)c1cccs1.
What is the InChIKey of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
The InChIKey is XMSTWGFIXWZIRP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c16-6-7(10(18)15-12-13-3-5-21-12)14-11(19)9(17)8-2-1-4-20-8/h1-2,4,7,16H,3,5-6H2,(H,14,19)(H,13,15,18)/t7-/m0/s1.
What are the key properties of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide has a molecular weight of 327.39 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 6724736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).