3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid

C18H21FN2O3S — CID 120551424

IUPAC3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid
SMILESCc1nc(C(C)C)sc1C(C)N(C)C(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C18H21FN2O3S/c1-9(2)16-20-10(3)15(25-16)11(4)21(5)17(22)13-7-6-12(18(23)24)8-14(13)19/h6-9,11H,1-5H3,(H,23,24)
InChIKeyLDKVUXONDQDSED-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.25
Rot. Bonds5

About 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid

3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid (PubChem CID 120551424) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid
PubChem CID120551424
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid
SMILESCc1nc(C(C)C)sc1C(C)N(C)C(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C18H21FN2O3S/c1-9(2)16-20-10(3)15(25-16)11(4)21(5)17(22)13-7-6-12(18(23)24)8-14(13)19/h6-9,11H,1-5H3,(H,23,24)
InChIKeyLDKVUXONDQDSED-UHFFFAOYSA-N
XLogP4.25
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid (CID 120551424) is 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid is Cc1nc(C(C)C)sc1C(C)N(C)C(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid?
The InChIKey is LDKVUXONDQDSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-9(2)16-20-10(3)15(25-16)11(4)21(5)17(22)13-7-6-12(18(23)24)8-14(13)19/h6-9,11H,1-5H3,(H,23,24).
What are the key properties of 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid?
3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid has a molecular weight of 364.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 120551424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).