1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

C14H15ClFN3O2S — CID 97248864

IUPAC1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C14H15ClFN3O2S/c1-8-5-17-13(22-8)7-19-14(21)18-6-12(20)9-2-3-10(15)11(16)4-9/h2-5,12,20H,6-7H2,1H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyRVJPVFDLLBPPEK-LBPRGKRZSA-N
MW343.81 g/mol
LogP2.78
Rot. Bonds5

About 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 97248864) has the molecular formula C14H15ClFN3O2S and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID97248864
Molecular FormulaC14H15ClFN3O2S
Molecular Weight343.81 g/mol
Exact Mass343.06
IUPAC Name1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C14H15ClFN3O2S/c1-8-5-17-13(22-8)7-19-14(21)18-6-12(20)9-2-3-10(15)11(16)4-9/h2-5,12,20H,6-7H2,1H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyRVJPVFDLLBPPEK-LBPRGKRZSA-N
XLogP2.78
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (CID 97248864) is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1cnc(CNC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)s1.
What is the InChIKey of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is RVJPVFDLLBPPEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15ClFN3O2S/c1-8-5-17-13(22-8)7-19-14(21)18-6-12(20)9-2-3-10(15)11(16)4-9/h2-5,12,20H,6-7H2,1H3,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 343.81 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 97248864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).