(2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate

C15H10ClNO3S — CID 683229

IUPAC(2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESCc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIInChI=1S/C15H10ClNO3S/c1-9-4-2-3-5-12(9)19-14(18)17-11-7-6-10(16)8-13(11)20-15(17)21/h2-8H,1H3
InChIKeyHGJLLHDFNPSWDL-UHFFFAOYSA-N
MW319.77 g/mol
LogP4.97
Rot. Bonds1

About (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate

(2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate (PubChem CID 683229) has the molecular formula C15H10ClNO3S and a molecular weight of 319.77 g/mol. Its IUPAC name is (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
PubChem CID683229
Molecular FormulaC15H10ClNO3S
Molecular Weight319.77 g/mol
Exact Mass319.01
IUPAC Name(2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESCc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIInChI=1S/C15H10ClNO3S/c1-9-4-2-3-5-12(9)19-14(18)17-11-7-6-10(16)8-13(11)20-15(17)21/h2-8H,1H3
InChIKeyHGJLLHDFNPSWDL-UHFFFAOYSA-N
XLogP4.97
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(2-methoxybenzyl)acetamide
CID 4335983
3-(3-Chlorobenzyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 2744506
Methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
CID 657975
3-[3-[N-(4-Chlorobenzyl)-N-methylamino]propyl]benzo[d]oxazol-2(3H)-one
CID 44248799
3-[4-[N-(2-Chlorobenzyl)-N-methylamino]butyl]benzo[d]oxazol-2(3H)-one
CID 44248804
3-[4-[N-(4-Chlorobenzyl)-N-methylamino]butyl]benzo[d]oxazol-2(3H)-one
CID 44248805
3-[3-[N-(2-Chlorobenzyl)-N-methylamino]propyl]benzo[d]oxazol-2(3H)-one
CID 44249059
3-[4-[N-(3-Chlorobenzyl)-N-methylamino]butyl]benzo[d]oxazol-2(3H)-one
CID 44249429
3-[3-[Benzyl(methyl)amino]propyl]-5-chloro-1,3-benzoxazol-2-one
CID 118731569
Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
CID 535372
3-[(2-Chlorophenyl)methyl]-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 2992039
5-Chloro-3-[(4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 333769

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The IUPAC name of (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate (CID 683229) is (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate is Cc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21.
What is the InChIKey of (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The InChIKey is HGJLLHDFNPSWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3S/c1-9-4-2-3-5-12(9)19-14(18)17-11-7-6-10(16)8-13(11)20-15(17)21/h2-8H,1H3.
What are the key properties of (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
(2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate has a molecular weight of 319.77 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 683229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).