1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid

C19H23ClFN3O3S2 — CID 143719856

IUPAC1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid
SMILESCCSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Cl)cc2F)s1.O=CO
InChIInChI=1S/C18H21ClFN3OS2.CH2O2/c1-2-25-16-10-21-17(26-16)22-18(24)23(11-12-5-3-4-6-12)15-8-7-13(19)9-14(15)20;2-1-3/h7-10,12H,2-6,11H2,1H3,(H,21,22,24);1H,(H,2,3)
InChIKeyKWJDTHQYCOZRNQ-UHFFFAOYSA-N
MW460.00 g/mol
LogP5.98
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid

1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid (PubChem CID 143719856) has the molecular formula C19H23ClFN3O3S2 and a molecular weight of 460.00 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid
PubChem CID143719856
Molecular FormulaC19H23ClFN3O3S2
Molecular Weight460.00 g/mol
Exact Mass459.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid
SMILESCCSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Cl)cc2F)s1.O=CO
InChIInChI=1S/C18H21ClFN3OS2.CH2O2/c1-2-25-16-10-21-17(26-16)22-18(24)23(11-12-5-3-4-6-12)15-8-7-13(19)9-14(15)20;2-1-3/h7-10,12H,2-6,11H2,1H3,(H,21,22,24);1H,(H,2,3)
InChIKeyKWJDTHQYCOZRNQ-UHFFFAOYSA-N
XLogP5.98
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide
CID 143719872
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149980
3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145096
3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150004
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145137
CID 87420192
CID 87420192
3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145089
3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145156
3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150014
3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145097
2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 25013870
(Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid
CID 143074734

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid (CID 143719856) is 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid is CCSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Cl)cc2F)s1.O=CO.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid?
The InChIKey is KWJDTHQYCOZRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3OS2.CH2O2/c1-2-25-16-10-21-17(26-16)22-18(24)23(11-12-5-3-4-6-12)15-8-7-13(19)9-14(15)20;2-1-3/h7-10,12H,2-6,11H2,1H3,(H,21,22,24);1H,(H,2,3).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid?
1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid has a molecular weight of 460.00 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid is sourced from PubChem (CID 143719856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).