5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

C13H9Cl2N3S2 — CID 1478327

IUPAC5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(C=CNc2cc(Cl)cc(Cl)c2)c1C#N
InChIInChI=1S/C13H9Cl2N3S2/c1-19-13-11(7-16)12(20-18-13)2-3-17-10-5-8(14)4-9(15)6-10/h2-6,17H,1H3
InChIKeyRFJQNHIBIKYDKH-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.13
Rot. Bonds4

About 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 1478327) has the molecular formula C13H9Cl2N3S2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID1478327
Molecular FormulaC13H9Cl2N3S2
Molecular Weight342.28 g/mol
Exact Mass340.96
IUPAC Name5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(C=CNc2cc(Cl)cc(Cl)c2)c1C#N
InChIInChI=1S/C13H9Cl2N3S2/c1-19-13-11(7-16)12(20-18-13)2-3-17-10-5-8(14)4-9(15)6-10/h2-6,17H,1H3
InChIKeyRFJQNHIBIKYDKH-UHFFFAOYSA-N
XLogP5.13
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile
CID 4318561
5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 6310421
5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 512963
5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
CID 134910023
2-(3,5-dichloroanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 784964
3-chloro-5-(4-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
CID 133425990
3-(3,5-dichloroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096638
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
CID 22629710
3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 612206
(Z)-3-(3,5-dichloroanilino)prop-2-enamide
CID 134372586
5-chloro-6-methylsulfanylpyrazine-2,3-dicarbonitrile
CID 12873765

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 1478327) is 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is CSc1nsc(C=CNc2cc(Cl)cc(Cl)c2)c1C#N.
What is the InChIKey of 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is RFJQNHIBIKYDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3S2/c1-19-13-11(7-16)12(20-18-13)2-3-17-10-5-8(14)4-9(15)6-10/h2-6,17H,1H3.
What are the key properties of 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 342.28 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 1478327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).