methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate

C14H14N2O6S — CID 99809336

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H14N2O6S/c1-20-11(17)6-16(7-12(18)21-2)13(19)8-3-4-9-10(5-8)22-14(23)15-9/h3-5H,6-7H2,1-2H3,(H,15,23)
InChIKeyBAQTVPFKCVWJET-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.28
Rot. Bonds5

About methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate (PubChem CID 99809336) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
PubChem CID99809336
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H14N2O6S/c1-20-11(17)6-16(7-12(18)21-2)13(19)8-3-4-9-10(5-8)22-14(23)15-9/h3-5H,6-7H2,1-2H3,(H,15,23)
InChIKeyBAQTVPFKCVWJET-UHFFFAOYSA-N
XLogP1.28
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96568436
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019
N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99701894
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
N-[(1R,2R)-2-methoxycyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99622571
N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95906443
N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99814312
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 96568977
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99714193
N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498
N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99564743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate (CID 99809336) is methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
The InChIKey is BAQTVPFKCVWJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-20-11(17)6-16(7-12(18)21-2)13(19)8-3-4-9-10(5-8)22-14(23)15-9/h3-5H,6-7H2,1-2H3,(H,15,23).
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate has a molecular weight of 338.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate is sourced from PubChem (CID 99809336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).