(4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide

C13H19N3O2S2 — CID 95326626

IUPAC(4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)NC1=NCCS1
InChIInChI=1S/C13H19N3O2S2/c1-3-4-9(2)12(18)16-8-19-7-10(16)11(17)15-13-14-5-6-20-13/h4,10H,3,5-8H2,1-2H3,(H,14,15,17)/b9-4-/t10-/m1/s1
InChIKeyMHRADWDRQXJCDI-ZUYFITGHSA-N
MW313.45 g/mol
LogP1.46
Rot. Bonds3

About (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 95326626) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID95326626
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name(4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)NC1=NCCS1
InChIInChI=1S/C13H19N3O2S2/c1-3-4-9(2)12(18)16-8-19-7-10(16)11(17)15-13-14-5-6-20-13/h4,10H,3,5-8H2,1-2H3,(H,14,15,17)/b9-4-/t10-/m1/s1
InChIKeyMHRADWDRQXJCDI-ZUYFITGHSA-N
XLogP1.46
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide (CID 95326626) is (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide is CC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)NC1=NCCS1.
What is the InChIKey of (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is MHRADWDRQXJCDI-ZUYFITGHSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-3-4-9(2)12(18)16-8-19-7-10(16)11(17)15-13-14-5-6-20-13/h4,10H,3,5-8H2,1-2H3,(H,14,15,17)/b9-4-/t10-/m1/s1.
What are the key properties of (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 313.45 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(Z)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95326626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).