1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea

C15H17ClFN3O3S — CID 25050699

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
SMILESCOCCOCc1csc(NC(=O)NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H17ClFN3O3S/c1-22-4-5-23-8-11-9-24-15(19-11)20-14(21)18-7-10-2-3-13(17)12(16)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyYJRLWCYDUJDGBG-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.42
Rot. Bonds8

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea (PubChem CID 25050699) has the molecular formula C15H17ClFN3O3S and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
PubChem CID25050699
Molecular FormulaC15H17ClFN3O3S
Molecular Weight373.84 g/mol
Exact Mass373.07
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
SMILESCOCCOCc1csc(NC(=O)NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H17ClFN3O3S/c1-22-4-5-23-8-11-9-24-15(19-11)20-14(21)18-7-10-2-3-13(17)12(16)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyYJRLWCYDUJDGBG-UHFFFAOYSA-N
XLogP3.42
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea (CID 25050699) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea is COCCOCc1csc(NC(=O)NCc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is YJRLWCYDUJDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O3S/c1-22-4-5-23-8-11-9-24-15(19-11)20-14(21)18-7-10-2-3-13(17)12(16)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 373.84 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25050699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).