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

C40H31ClF6N8O4S4 — CID 167627488

IUPAC4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(N)nc1-c1nc2ccccc2s1.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1.O=C(O)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C20H15F3N4O2S2.C13H13N3S2.C7H3ClF3NO2/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;1-7(2)11-10(16-13(14)18-11)12-15-8-5-3-4-6-9(8)17-12;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h3-9H,1-2H3,(H,28,29)(H,24,26,27);3-7H,1-2H3,(H2,14,16);1-2H,(H,13,14)
InChIKeyNHWJUXZKXOQUAX-UHFFFAOYSA-N
MW965.45 g/mol
LogP12.98
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 167627488) has the molecular formula C40H31ClF6N8O4S4 and a molecular weight of 965.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID167627488
Molecular FormulaC40H31ClF6N8O4S4
Molecular Weight965.45 g/mol
Exact Mass964.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(N)nc1-c1nc2ccccc2s1.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1.O=C(O)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C20H15F3N4O2S2.C13H13N3S2.C7H3ClF3NO2/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;1-7(2)11-10(16-13(14)18-11)12-15-8-5-3-4-6-9(8)17-12;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h3-9H,1-2H3,(H,28,29)(H,24,26,27);3-7H,1-2H3,(H2,14,16);1-2H,(H,13,14)
InChIKeyNHWJUXZKXOQUAX-UHFFFAOYSA-N
XLogP12.98
TPSA189.99 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.45
LogP ≤ 512.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid 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-[[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
1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-7-carboxylic acid
CID 162127143
Lithium;2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
CID 167633990
4-(1-Benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 167662896
1-[4-(2-Amino-5-cyclopropyl-1,3-thiazol-4-yl)phenyl]pyridin-2-one;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-[[5-cyclopropyl-4-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 167672049
Lithium;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 5-methyl-2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;5-methyl-2-[[5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;5-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-amine;hydroxide
CID 167700226
6-(1,3-Benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid
CID 29268767

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 167627488) is 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1sc(N)nc1-c1nc2ccccc2s1.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1.O=C(O)c1cc(C(F)(F)F)cnc1Cl.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is NHWJUXZKXOQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2.C13H13N3S2.C7H3ClF3NO2/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;1-7(2)11-10(16-13(14)18-11)12-15-8-5-3-4-6-9(8)17-12;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h3-9H,1-2H3,(H,28,29)(H,24,26,27);3-7H,1-2H3,(H2,14,16);1-2H,(H,13,14).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?
4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 965.45 g/mol, XLogP of 12.98, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167627488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).