4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid

C28H17F6NO4S2 — CID 139810102

IUPAC4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)cc1C1=C(c2nc(-c3ccc(C(=O)O)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C28H17F6NO4S2/c1-12-18(11-19(40-12)14-3-7-16(8-4-14)24(36)37)20-21(27(31,32)28(33,34)26(20,29)30)22-13(2)41-23(35-22)15-5-9-17(10-6-15)25(38)39/h3-11H,1-2H3,(H,36,37)(H,38,39)
InChIKeyXBAWMVPMDXGUBM-UHFFFAOYSA-N
MW609.57 g/mol
LogP8.38
Rot. Bonds6

About 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid

4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid (PubChem CID 139810102) has the molecular formula C28H17F6NO4S2 and a molecular weight of 609.57 g/mol. Its IUPAC name is 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid
PubChem CID139810102
Molecular FormulaC28H17F6NO4S2
Molecular Weight609.57 g/mol
Exact Mass609.05
IUPAC Name4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)cc1C1=C(c2nc(-c3ccc(C(=O)O)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C28H17F6NO4S2/c1-12-18(11-19(40-12)14-3-7-16(8-4-14)24(36)37)20-21(27(31,32)28(33,34)26(20,29)30)22-13(2)41-23(35-22)15-5-9-17(10-6-15)25(38)39/h3-11H,1-2H3,(H,36,37)(H,38,39)
InChIKeyXBAWMVPMDXGUBM-UHFFFAOYSA-N
XLogP8.38
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid with MolForge

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Related Compounds

4-(4-(3-(Trifluoromethyl)phenyl)-2-thiazolyl)benzoic acid
CID 1483724
4-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152348
4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 60729785
Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate
CID 71568951
4-[5-Methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 71571262
3-Carboxymethyl-5-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-benzoic acid
CID 21463517
4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic Acid
CID 1472848
4-Methyl-2-phenyl-5-({[3-(trifluoromethyl)benzoyl]oxy}ethanimidoyl)-1,3-thiazole
CID 9581911
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
CID 145976664
4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic Acid
CID 2815485
4-benzothiazol-2-ylbenzoic Acid
CID 976678
4-({4-[2-Fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}methyl)benzoic acid
CID 44232533

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid (CID 139810102) is 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid is Cc1sc(-c2ccc(C(=O)O)cc2)cc1C1=C(c2nc(-c3ccc(C(=O)O)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid?
The InChIKey is XBAWMVPMDXGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6NO4S2/c1-12-18(11-19(40-12)14-3-7-16(8-4-14)24(36)37)20-21(27(31,32)28(33,34)26(20,29)30)22-13(2)41-23(35-22)15-5-9-17(10-6-15)25(38)39/h3-11H,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid?
4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid has a molecular weight of 609.57 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(4-carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid is sourced from PubChem (CID 139810102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).