4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole

C19H12ClF3N2O2S2 — CID 149367317

IUPAC4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole
SMILESO=S(=O)(Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H12ClF3N2O2S2/c20-15-7-11(10-29(26,27)19(21,22)23)5-6-13(15)17-9-28-18(25-17)14-8-24-16-4-2-1-3-12(14)16/h1-9,24H,10H2
InChIKeyYJCNFHPSRGDDON-UHFFFAOYSA-N
MW456.90 g/mol
LogP6.05
Rot. Bonds4

About 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole

4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole (PubChem CID 149367317) has the molecular formula C19H12ClF3N2O2S2 and a molecular weight of 456.90 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole
PubChem CID149367317
Molecular FormulaC19H12ClF3N2O2S2
Molecular Weight456.90 g/mol
Exact Mass456.00
IUPAC Name4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole
SMILESO=S(=O)(Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H12ClF3N2O2S2/c20-15-7-11(10-29(26,27)19(21,22)23)5-6-13(15)17-9-28-18(25-17)14-8-24-16-4-2-1-3-12(14)16/h1-9,24H,10H2
InChIKeyYJCNFHPSRGDDON-UHFFFAOYSA-N
XLogP6.05
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 157469241
2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole
CID 157447165
4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine
CID 159150920
2-(4-fluorophenyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 51535850
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414
2-(1H-indol-3-yl)-1,3-thiazole-4-thiol
CID 116889652
4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole
CID 147827394
4-(1H-indol-3-yl)-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]-1,3-thiazol-2-amine
CID 171983956
4-(2,5-dihydropyridin-3-yl)-2-(1H-indol-3-yl)-1,3-thiazole
CID 137133533
5-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 82478024
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 71893614

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole?
The IUPAC name of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole (CID 149367317) is 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole is O=S(=O)(Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole?
The InChIKey is YJCNFHPSRGDDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2S2/c20-15-7-11(10-29(26,27)19(21,22)23)5-6-13(15)17-9-28-18(25-17)14-8-24-16-4-2-1-3-12(14)16/h1-9,24H,10H2.
What are the key properties of 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole?
4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole has a molecular weight of 456.90 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(1H-indol-3-yl)-1,3-thiazole is sourced from PubChem (CID 149367317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).