2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide

C15H14N4OS2 — CID 8821708

IUPAC2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide
SMILESCc1csc(/C(C#N)=C/Nc2ccccc2SCC(N)=O)n1
InChIInChI=1S/C15H14N4OS2/c1-10-8-22-15(19-10)11(6-16)7-18-12-4-2-3-5-13(12)21-9-14(17)20/h2-5,7-8,18H,9H2,1H3,(H2,17,20)/b11-7+
InChIKeyZTMLXWNTRLRTSU-YRNVUSSQSA-N
MW330.44 g/mol
LogP3.01
Rot. Bonds6

About 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide

2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide (PubChem CID 8821708) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide
PubChem CID8821708
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide
SMILESCc1csc(/C(C#N)=C/Nc2ccccc2SCC(N)=O)n1
InChIInChI=1S/C15H14N4OS2/c1-10-8-22-15(19-10)11(6-16)7-18-12-4-2-3-5-13(12)21-9-14(17)20/h2-5,7-8,18H,9H2,1H3,(H2,17,20)/b11-7+
InChIKeyZTMLXWNTRLRTSU-YRNVUSSQSA-N
XLogP3.01
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
CID 8812233
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812777
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3641351
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 4257389

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide (CID 8821708) is 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide is Cc1csc(/C(C#N)=C/Nc2ccccc2SCC(N)=O)n1.
What is the InChIKey of 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide?
The InChIKey is ZTMLXWNTRLRTSU-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-10-8-22-15(19-10)11(6-16)7-18-12-4-2-3-5-13(12)21-9-14(17)20/h2-5,7-8,18H,9H2,1H3,(H2,17,20)/b11-7+.
What are the key properties of 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide?
2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide has a molecular weight of 330.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 8821708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).