5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C27H26F3N3O3S2 — CID 23628021

IUPAC5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cn4ccsc4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H26F3N3O3S2/c1-15(2)33(24(34)18-7-9-19(10-8-18)27(28,29)30)21-13-22(38-23(21)25(35)36)17-5-3-16(4-6-17)20-14-32-11-12-37-26(32)31-20/h3-6,11-15,18-19H,7-10H2,1-2H3,(H,35,36)
InChIKeyJCNQVHRYSYZHNO-UHFFFAOYSA-N
MW561.65 g/mol
LogP7.60
Rot. Bonds6

About 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 23628021) has the molecular formula C27H26F3N3O3S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID23628021
Molecular FormulaC27H26F3N3O3S2
Molecular Weight561.65 g/mol
Exact Mass561.14
IUPAC Name5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cn4ccsc4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H26F3N3O3S2/c1-15(2)33(24(34)18-7-9-19(10-8-18)27(28,29)30)21-13-22(38-23(21)25(35)36)17-5-3-16(4-6-17)20-14-32-11-12-37-26(32)31-20/h3-6,11-15,18-19H,7-10H2,1-2H3,(H,35,36)
InChIKeyJCNQVHRYSYZHNO-UHFFFAOYSA-N
XLogP7.60
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 23628021) is 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is CC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cn4ccsc4n3)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is JCNQVHRYSYZHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S2/c1-15(2)33(24(34)18-7-9-19(10-8-18)27(28,29)30)21-13-22(38-23(21)25(35)36)17-5-3-16(4-6-17)20-14-32-11-12-37-26(32)31-20/h3-6,11-15,18-19H,7-10H2,1-2H3,(H,35,36).
What are the key properties of 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 561.65 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23628021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).