2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide

C12H18N2OS2 — CID 21391835

IUPAC2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide
SMILESCC/C=C/CCNC(=O)c1cnc(SCC)s1
InChIInChI=1S/C12H18N2OS2/c1-3-5-6-7-8-13-11(15)10-9-14-12(17-10)16-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,13,15)/b6-5+
InChIKeyXUPNOOYWTQSLNI-AATRIKPKSA-N
MW270.42 g/mol
LogP3.34
Rot. Bonds7

About 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide

2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide (PubChem CID 21391835) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide
PubChem CID21391835
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide
SMILESCC/C=C/CCNC(=O)c1cnc(SCC)s1
InChIInChI=1S/C12H18N2OS2/c1-3-5-6-7-8-13-11(15)10-9-14-12(17-10)16-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,13,15)/b6-5+
InChIKeyXUPNOOYWTQSLNI-AATRIKPKSA-N
XLogP3.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2E)-3,7-Dimethylocta-2,6-dien-1-YL]-1,3-thiazole-5-carboxamide
CID 118769675
2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-N-ethyl-1,3-thiazole-5-carboxamide
CID 142226390
lithium;butane;N-propyl-1,3-thiazole-5-carboxamide
CID 17992062
N-propylthiazole-5-carboxamide
CID 17992063
N,2-diethyl-1,3-thiazole-5-carboxamide
CID 21050643
2-ethylsulfonyl-N-[(E)-hex-4-enyl]-1,3-thiazole-5-carboxamide
CID 21391832
2-ethylsulfinyl-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide
CID 21391838
2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide
CID 21391839
2-ethylsulfonyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide
CID 21391844
2-ethylsulfinyl-N-hexyl-1,3-thiazole-5-carboxamide
CID 21391856
2-ethylsulfonyl-N-hex-5-enyl-1,3-thiazole-5-carboxamide
CID 21391858
N-but-3-enyl-2-ethylsulfonyl-1,3-thiazole-5-carboxamide
CID 21391866

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide (CID 21391835) is 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide is CC/C=C/CCNC(=O)c1cnc(SCC)s1.
What is the InChIKey of 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XUPNOOYWTQSLNI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-3-5-6-7-8-13-11(15)10-9-14-12(17-10)16-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,13,15)/b6-5+.
What are the key properties of 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide?
2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide has a molecular weight of 270.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(E)-hex-3-enyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 21391835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).