sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate

C18H13ClNNaO3S — CID 23678186

IUPACsodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate
SMILESO=C([O-])c1nc(Cc2cc(Cl)ccc2OCc2ccccc2)cs1.[Na+]
InChIInChI=1S/C18H14ClNO3S.Na/c19-14-6-7-16(23-10-12-4-2-1-3-5-12)13(8-14)9-15-11-24-17(20-15)18(21)22;/h1-8,11H,9-10H2,(H,21,22);/q;+1/p-1
InChIKeyBFGHMBWTDNLRQA-UHFFFAOYSA-M
MW381.82 g/mol
LogP0.33
Rot. Bonds6

About sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate

sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 23678186) has the molecular formula C18H13ClNNaO3S and a molecular weight of 381.82 g/mol. Its IUPAC name is sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID23678186
Molecular FormulaC18H13ClNNaO3S
Molecular Weight381.82 g/mol
Exact Mass381.02
IUPAC Namesodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate
SMILESO=C([O-])c1nc(Cc2cc(Cl)ccc2OCc2ccccc2)cs1.[Na+]
InChIInChI=1S/C18H14ClNO3S.Na/c19-14-6-7-16(23-10-12-4-2-1-3-5-12)13(8-14)9-15-11-24-17(20-15)18(21)22;/h1-8,11H,9-10H2,(H,21,22);/q;+1/p-1
InChIKeyBFGHMBWTDNLRQA-UHFFFAOYSA-M
XLogP0.33
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate 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 sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate (CID 23678186) is sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate is O=C([O-])c1nc(Cc2cc(Cl)ccc2OCc2ccccc2)cs1.[Na+].
What is the InChIKey of sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is BFGHMBWTDNLRQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14ClNO3S.Na/c19-14-6-7-16(23-10-12-4-2-1-3-5-12)13(8-14)9-15-11-24-17(20-15)18(21)22;/h1-8,11H,9-10H2,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate?
sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 23678186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).