2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C20H23BrFN3O3S2 — CID 25012093

IUPAC2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)cc2F)s1)C(=O)O
InChIInChI=1S/C20H23BrFN3O3S2/c1-20(2,17(26)27)30-16-10-23-18(29-16)24-19(28)25(11-12-5-3-4-6-12)15-8-7-13(21)9-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyJTCWKNCGVKJLFN-UHFFFAOYSA-N
MW516.46 g/mol
LogP6.23
Rot. Bonds7

About 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25012093) has the molecular formula C20H23BrFN3O3S2 and a molecular weight of 516.46 g/mol. Its IUPAC name is 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25012093
Molecular FormulaC20H23BrFN3O3S2
Molecular Weight516.46 g/mol
Exact Mass515.03
IUPAC Name2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)cc2F)s1)C(=O)O
InChIInChI=1S/C20H23BrFN3O3S2/c1-20(2,17(26)27)30-16-10-23-18(29-16)24-19(28)25(11-12-5-3-4-6-12)15-8-7-13(21)9-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyJTCWKNCGVKJLFN-UHFFFAOYSA-N
XLogP6.23
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25012093) is 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)cc2F)s1)C(=O)O.
What is the InChIKey of 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is JTCWKNCGVKJLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O3S2/c1-20(2,17(26)27)30-16-10-23-18(29-16)24-19(28)25(11-12-5-3-4-6-12)15-8-7-13(21)9-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,26,27)(H,23,24,28).
What are the key properties of 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 516.46 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25012093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).