5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C15H18N4O2S3 — CID 71467627

IUPAC5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C15H18N4O2S3/c1-2-4-10-12(19-15(24-10)14-18-7-8-23-14)13(21)17-6-3-5-16-11(20)9-22/h2,4,7-8,22H,3,5-6,9H2,1H3,(H,16,20)(H,17,21)/b4-2+
InChIKeyZGNYXDBIQSAFJW-DUXPYHPUSA-N
MW382.54 g/mol
LogP2.47
Rot. Bonds8

About 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71467627) has the molecular formula C15H18N4O2S3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71467627
Molecular FormulaC15H18N4O2S3
Molecular Weight382.54 g/mol
Exact Mass382.06
IUPAC Name5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C15H18N4O2S3/c1-2-4-10-12(19-15(24-10)14-18-7-8-23-14)13(21)17-6-3-5-16-11(20)9-22/h2,4,7-8,22H,3,5-6,9H2,1H3,(H,16,20)(H,17,21)/b4-2+
InChIKeyZGNYXDBIQSAFJW-DUXPYHPUSA-N
XLogP2.47
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-ethenyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468055
N-[5-(hydroxyamino)-5-oxopentyl]-5-[(E)-3-methylbut-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468158
N-[5-(hydroxyamino)-5-oxopentyl]-5-[(E)-prop-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468159
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylprop-1-enyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 90644927
US9216962, Cfh411
CID 71467490
US9216962, Cfh367-S
CID 71469280
US9216962, Cfh397-S
CID 71469281
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-[(E)-3-fluoro-2-methylprop-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 68240402
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 68240403
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-(2-methylprop-1-enyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 68240410
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-(2-methylprop-1-enyl)-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 68240413
5-(3-methylbut-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 78077453

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71467627) is 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is C/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS.
What is the InChIKey of 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZGNYXDBIQSAFJW-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H18N4O2S3/c1-2-4-10-12(19-15(24-10)14-18-7-8-23-14)13(21)17-6-3-5-16-11(20)9-22/h2,4,7-8,22H,3,5-6,9H2,1H3,(H,16,20)(H,17,21)/b4-2+.
What are the key properties of 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 382.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-prop-1-enyl]-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71467627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).