ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol

C33H48F3N3O3S3 — CID 156849485

IUPACethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol
SMILESC=C/C=C(\C)Sc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2CC(C)C)cc1.CC.CC.CCC.OS
InChIInChI=1S/C26H26F3N3O2S2.C3H8.2C2H6.H2OS/c1-6-7-16(4)35-19-10-8-17(9-11-19)22-21(12-15(2)3)36-25(31-22)32-23-20(24(33)34-5)13-18(14-30-23)26(27,28)29;1-3-2;3*1-2/h6-11,13-15H,1,12H2,2-5H3,(H,30,31,32);3H2,1-2H3;2*1-2H3;1-2H/b16-7+;;;;
InChIKeyOUJVTELGSAIGLA-WZRIEYILSA-N
MW687.96 g/mol
LogP11.99
Rot. Bonds9

About ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol

ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol (PubChem CID 156849485) has the molecular formula C33H48F3N3O3S3 and a molecular weight of 687.96 g/mol. Its IUPAC name is ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol.

Molecular Properties

Compound Nameethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol
PubChem CID156849485
Molecular FormulaC33H48F3N3O3S3
Molecular Weight687.96 g/mol
Exact Mass687.28
IUPAC Nameethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol
SMILESC=C/C=C(\C)Sc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2CC(C)C)cc1.CC.CC.CCC.OS
InChIInChI=1S/C26H26F3N3O2S2.C3H8.2C2H6.H2OS/c1-6-7-16(4)35-19-10-8-17(9-11-19)22-21(12-15(2)3)36-25(31-22)32-23-20(24(33)34-5)13-18(14-30-23)26(27,28)29;1-3-2;3*1-2/h6-11,13-15H,1,12H2,2-5H3,(H,30,31,32);3H2,1-2H3;2*1-2H3;1-2H/b16-7+;;;;
InChIKeyOUJVTELGSAIGLA-WZRIEYILSA-N
XLogP11.99
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.96
LogP ≤ 511.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(2,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849156
2-[[5-(2-Methylpropyl)-4-naphthalen-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849239
2-[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43811692
Ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 59986457
Methyl 6'-amino-4'-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridine-5-carboxylate
CID 67057191
Methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)pyridin-3-yl]pyridine-3-carboxylate
CID 67289570
Methyl 4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)pyridine-3-carboxylate
CID 67289575
Methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate
CID 123212280
Ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 123247885
Methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 143854991
Methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 143854994
Methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 143855012

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol?
The IUPAC name of ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol (CID 156849485) is ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol.
What is the SMILES notation for ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol?
The canonical SMILES for ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol is C=C/C=C(\C)Sc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2CC(C)C)cc1.CC.CC.CCC.OS.
What is the InChIKey of ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol?
The InChIKey is OUJVTELGSAIGLA-WZRIEYILSA-N. The full InChI is InChI=1S/C26H26F3N3O2S2.C3H8.2C2H6.H2OS/c1-6-7-16(4)35-19-10-8-17(9-11-19)22-21(12-15(2)3)36-25(31-22)32-23-20(24(33)34-5)13-18(14-30-23)26(27,28)29;1-3-2;3*1-2/h6-11,13-15H,1,12H2,2-5H3,(H,30,31,32);3H2,1-2H3;2*1-2H3;1-2H/b16-7+;;;;.
What are the key properties of ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol?
ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol has a molecular weight of 687.96 g/mol, XLogP of 11.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[5-(2-methylpropyl)-4-[4-[(2E)-penta-2,4-dien-2-yl]sulfanylphenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;propane;sulfanol is sourced from PubChem (CID 156849485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).