4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide

C17H9ClF3N3OS3 — CID 90606264

IUPAC4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)sc3c2s1
InChIInChI=1S/C17H9ClF3N3OS3/c1-26-16-23-11-5-4-10-12(13(11)28-16)27-15(22-10)24-14(25)7-2-3-9(18)8(6-7)17(19,20)21/h2-6H,1H3,(H,22,24,25)
InChIKeyGOGNENBNFJDFBH-UHFFFAOYSA-N
MW459.93 g/mol
LogP6.55
Rot. Bonds3

About 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide

4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide (PubChem CID 90606264) has the molecular formula C17H9ClF3N3OS3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide
PubChem CID90606264
Molecular FormulaC17H9ClF3N3OS3
Molecular Weight459.93 g/mol
Exact Mass458.95
IUPAC Name4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)sc3c2s1
InChIInChI=1S/C17H9ClF3N3OS3/c1-26-16-23-11-5-4-10-12(13(11)28-16)27-15(22-10)24-14(25)7-2-3-9(18)8(6-7)17(19,20)21/h2-6H,1H3,(H,22,24,25)
InChIKeyGOGNENBNFJDFBH-UHFFFAOYSA-N
XLogP6.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601780
4-cyano-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 4651889
3-chloro-4-fluoro-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 141404474
2-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5159938
1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082295
5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601782
2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
CID 90601822
4-(diethylsulfamoyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5048791
3-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1,2-oxazole-5-carboxamide
CID 16879825
3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 121042350
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1H-imidazole-2-carboxamide
CID 90606278
1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)imidazole-2-carboxamide
CID 90601810

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide (CID 90606264) is 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide is CSc1nc2ccc3nc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)sc3c2s1.
What is the InChIKey of 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is GOGNENBNFJDFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3OS3/c1-26-16-23-11-5-4-10-12(13(11)28-16)27-15(22-10)24-14(25)7-2-3-9(18)8(6-7)17(19,20)21/h2-6H,1H3,(H,22,24,25).
What are the key properties of 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide?
4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 459.93 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90606264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).