3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

C17H10ClF3N4S2 — CID 134549599

IUPAC3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)SNc1ccc(-c2csc(-c3ccnc4[nH]ccc34)n2)c(Cl)c1
InChIInChI=1S/C17H10ClF3N4S2/c18-13-7-9(25-27-17(19,20)21)1-2-12(13)14-8-26-16(24-14)11-4-6-23-15-10(11)3-5-22-15/h1-8,25H,(H,22,23)
InChIKeyVNLAWZYXAMHOKO-UHFFFAOYSA-N
MW426.88 g/mol
LogP6.59
Rot. Bonds4

About 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (PubChem CID 134549599) has the molecular formula C17H10ClF3N4S2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
PubChem CID134549599
Molecular FormulaC17H10ClF3N4S2
Molecular Weight426.88 g/mol
Exact Mass426.00
IUPAC Name3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)SNc1ccc(-c2csc(-c3ccnc4[nH]ccc34)n2)c(Cl)c1
InChIInChI=1S/C17H10ClF3N4S2/c18-13-7-9(25-27-17(19,20)21)1-2-12(13)14-8-26-16(24-14)11-4-6-23-15-10(11)3-5-22-15/h1-8,25H,(H,22,23)
InChIKeyVNLAWZYXAMHOKO-UHFFFAOYSA-N
XLogP6.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine
CID 155544933
4-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56911687
2-methyl-4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 178296478
4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
CID 178303689
4-[5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
CID 178316539
2-(3-fluorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 54613609
3-[2-(5-fluoro-1H-indol-3-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 136040149
4-(1H-Pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-amine;hydrochloride
CID 146049239
3-[2-(2-Chlorophenyl)-1,3-b]pyridine
CID 54613607
3-[2-(4-Fluorophenyl)-1,3-b]pyridine
CID 54613608
2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 75400534
4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806794

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (CID 134549599) is 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is FC(F)(F)SNc1ccc(-c2csc(-c3ccnc4[nH]ccc34)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The InChIKey is VNLAWZYXAMHOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4S2/c18-13-7-9(25-27-17(19,20)21)1-2-12(13)14-8-26-16(24-14)11-4-6-23-15-10(11)3-5-22-15/h1-8,25H,(H,22,23).
What are the key properties of 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline has a molecular weight of 426.88 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 134549599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).