2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane

C23H24F4N4O2S2 — CID 156849057

IUPAC2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane
SMILESCC.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1.CF
InChIInChI=1S/C20H15F3N4O2S2.C2H6.CH3F/c1-9(2)15-14(17-25-12-5-3-4-6-13(12)30-17)26-19(31-15)27-16-11(18(28)29)7-10(8-24-16)20(21,22)23;2*1-2/h3-9H,1-2H3,(H,28,29)(H,24,26,27);1-2H3;1H3
InChIKeyCZCWWBBUPMKSRW-UHFFFAOYSA-N
MW528.60 g/mol
LogP8.01
Rot. Bonds5

About 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane

2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane (PubChem CID 156849057) has the molecular formula C23H24F4N4O2S2 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane
PubChem CID156849057
Molecular FormulaC23H24F4N4O2S2
Molecular Weight528.60 g/mol
Exact Mass528.13
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane
SMILESCC.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1.CF
InChIInChI=1S/C20H15F3N4O2S2.C2H6.CH3F/c1-9(2)15-14(17-25-12-5-3-4-6-13(12)30-17)26-19(31-15)27-16-11(18(28)29)7-10(8-24-16)20(21,22)23;2*1-2/h3-9H,1-2H3,(H,28,29)(H,24,26,27);1-2H3;1H3
InChIKeyCZCWWBBUPMKSRW-UHFFFAOYSA-N
XLogP8.01
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane with MolForge

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Related Compounds

2-[[4-(1,3-Benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849058
2-[2-Oxo-2-[[2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylpyridine-3-carboxylic acid
CID 137650539
5-Bromo-6-isocyanato-3-methyl-1-[(4-methylphenyl)sulfonyl]-1h-indazole
CID 134147900
methyl 6-[[5-(3,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
CID 24772302
2-(4-Fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid
CID 70659385
2-[(5-Fluoro-2-pyridinyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 87722740
Methyl 6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
CID 87813297
methyl 6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
CID 87813299
Methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
CID 87813422
6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylic acid
CID 87817008
6-[[5-(3,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylic acid
CID 142688078
Methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate
CID 154997992

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane (CID 156849057) is 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane is CC.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1.CF.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane?
The InChIKey is CZCWWBBUPMKSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2.C2H6.CH3F/c1-9(2)15-14(17-25-12-5-3-4-6-13(12)30-17)26-19(31-15)27-16-11(18(28)29)7-10(8-24-16)20(21,22)23;2*1-2/h3-9H,1-2H3,(H,28,29)(H,24,26,27);1-2H3;1H3.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane?
2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane has a molecular weight of 528.60 g/mol, XLogP of 8.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane is sourced from PubChem (CID 156849057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).