3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile

C21H16ClF3N4S2 — CID 4318561

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile
SMILESCC(C)c1ccc(NC=Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1
InChIInChI=1S/C21H16ClF3N4S2/c1-12(2)13-3-5-15(6-4-13)27-8-7-18-16(10-26)19(29-31-18)30-20-17(22)9-14(11-28-20)21(23,24)25/h3-9,11-12,27H,1-2H3
InChIKeyCAWKUKQREWXISY-UHFFFAOYSA-N
MW480.97 g/mol
LogP7.44
Rot. Bonds6

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile (PubChem CID 4318561) has the molecular formula C21H16ClF3N4S2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile
PubChem CID4318561
Molecular FormulaC21H16ClF3N4S2
Molecular Weight480.97 g/mol
Exact Mass480.05
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile
SMILESCC(C)c1ccc(NC=Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1
InChIInChI=1S/C21H16ClF3N4S2/c1-12(2)13-3-5-15(6-4-13)27-8-7-18-16(10-26)19(29-31-18)30-20-17(22)9-14(11-28-20)21(23,24)25/h3-9,11-12,27H,1-2H3
InChIKeyCAWKUKQREWXISY-UHFFFAOYSA-N
XLogP7.44
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide
CID 168653010
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
CID 4669890
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
CID 62578481
5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 6310421
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4968095
N-but-3-yn-2-yl-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 114382946
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2470642
3-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 63541342
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile
CID 112806310
2,4-dichloro-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline
CID 1486861

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile (CID 4318561) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile is CC(C)c1ccc(NC=Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is CAWKUKQREWXISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4S2/c1-12(2)13-3-5-15(6-4-13)27-8-7-18-16(10-26)19(29-31-18)30-20-17(22)9-14(11-28-20)21(23,24)25/h3-9,11-12,27H,1-2H3.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 480.97 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 4318561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).