3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid

C24H24FN3O4S — CID 59671628

IUPAC3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C24H24FN3O4S/c1-13-17(10-15(22(31)32)11-19(13)25)16-6-5-14(20(29)27-12-24(2,3)4)9-18(16)21(30)28-23-26-7-8-33-23/h5-11H,12H2,1-4H3,(H,27,29)(H,31,32)(H,26,28,30)
InChIKeyKODSCBBXTNAFPD-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.98
Rot. Bonds6

About 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid

3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 59671628) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid
PubChem CID59671628
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C24H24FN3O4S/c1-13-17(10-15(22(31)32)11-19(13)25)16-6-5-14(20(29)27-12-24(2,3)4)9-18(16)21(30)28-23-26-7-8-33-23/h5-11H,12H2,1-4H3,(H,27,29)(H,31,32)(H,26,28,30)
InChIKeyKODSCBBXTNAFPD-UHFFFAOYSA-N
XLogP4.98
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid (CID 59671628) is 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.
What is the InChIKey of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is KODSCBBXTNAFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-13-17(10-15(22(31)32)11-19(13)25)16-6-5-14(20(29)27-12-24(2,3)4)9-18(16)21(30)28-23-26-7-8-33-23/h5-11H,12H2,1-4H3,(H,27,29)(H,31,32)(H,26,28,30).
What are the key properties of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 59671628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).