methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate

C9H6ClNO3S — CID 657975

IUPACmethyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESCOC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIInChI=1S/C9H6ClNO3S/c1-13-8(12)11-6-3-2-5(10)4-7(6)14-9(11)15/h2-4H,1H3
InChIKeyIKWIGBHXGMUPCB-UHFFFAOYSA-N
MW243.67 g/mol
LogP3.23
Rot. Bonds

About methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate

methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate (PubChem CID 657975) has the molecular formula C9H6ClNO3S and a molecular weight of 243.67 g/mol. Its IUPAC name is methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
PubChem CID657975
Molecular FormulaC9H6ClNO3S
Molecular Weight243.67 g/mol
Exact Mass242.98
IUPAC Namemethyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESCOC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIInChI=1S/C9H6ClNO3S/c1-13-8(12)11-6-3-2-5(10)4-7(6)14-9(11)15/h2-4H,1H3
InChIKeyIKWIGBHXGMUPCB-UHFFFAOYSA-N
XLogP3.23
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 53.23
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

(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone
CID 4670762
methyl 2-amino-5-chlorobenzimidazole-1-carboxylate
CID 10353629
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
CID 8986799
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8986893
3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one
CID 4541089
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9138841

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate (CID 657975) is methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate is COC(=O)n1c(=S)oc2cc(Cl)ccc21.
What is the InChIKey of methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The InChIKey is IKWIGBHXGMUPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3S/c1-13-8(12)11-6-3-2-5(10)4-7(6)14-9(11)15/h2-4H,1H3.
What are the key properties of methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate has a molecular weight of 243.67 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 657975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).