methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate

C16H12ClNO3S — CID 847941

IUPACmethyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-20-15(19)11-4-2-10(3-5-11)9-22-16-18-13-8-12(17)6-7-14(13)21-16/h2-8H,9H2,1H3
InChIKeyBHQAJSGZFHSSJY-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.56
Rot. Bonds4

About methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate

methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 847941) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate
PubChem CID847941
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Namemethyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-20-15(19)11-4-2-10(3-5-11)9-22-16-18-13-8-12(17)6-7-14(13)21-16/h2-8H,9H2,1H3
InChIKeyBHQAJSGZFHSSJY-UHFFFAOYSA-N
XLogP4.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate 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 methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate (CID 847941) is methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is BHQAJSGZFHSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-20-15(19)11-4-2-10(3-5-11)9-22-16-18-13-8-12(17)6-7-14(13)21-16/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 333.80 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 847941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).