1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

C17H19ClFN3O2S — CID 86781500

IUPAC1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESO=C(NCC(O)c1ccc(Cl)c(F)c1)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C17H19ClFN3O2S/c18-11-7-6-10(8-12(11)19)14(23)9-20-16(24)22-17-21-13-4-2-1-3-5-15(13)25-17/h6-8,14,23H,1-5,9H2,(H2,20,21,22,24)
InChIKeyOGSYOIAEHFPBQF-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.06
Rot. Bonds4

About 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (PubChem CID 86781500) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
PubChem CID86781500
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESO=C(NCC(O)c1ccc(Cl)c(F)c1)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C17H19ClFN3O2S/c18-11-7-6-10(8-12(11)19)14(23)9-20-16(24)22-17-21-13-4-2-1-3-5-15(13)25-17/h6-8,14,23H,1-5,9H2,(H2,20,21,22,24)
InChIKeyOGSYOIAEHFPBQF-UHFFFAOYSA-N
XLogP4.06
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (CID 86781500) is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is O=C(NCC(O)c1ccc(Cl)c(F)c1)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The InChIKey is OGSYOIAEHFPBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2S/c18-11-7-6-10(8-12(11)19)14(23)9-20-16(24)22-17-21-13-4-2-1-3-5-15(13)25-17/h6-8,14,23H,1-5,9H2,(H2,20,21,22,24).
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea has a molecular weight of 383.88 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is sourced from PubChem (CID 86781500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).