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

C14H14N2O4S — CID 99564751

IUPACcyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc2[nH]c(=S)oc2c1)OCC1CC1
InChIInChI=1S/C14H14N2O4S/c17-12(19-7-8-1-2-8)6-15-13(18)9-3-4-10-11(5-9)20-14(21)16-10/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,21)
InChIKeyJUXINDMUQOPXIU-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.17
Rot. Bonds5

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

cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate (PubChem CID 99564751) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
PubChem CID99564751
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namecyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc2[nH]c(=S)oc2c1)OCC1CC1
InChIInChI=1S/C14H14N2O4S/c17-12(19-7-8-1-2-8)6-15-13(18)9-3-4-10-11(5-9)20-14(21)16-10/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,21)
InChIKeyJUXINDMUQOPXIU-UHFFFAOYSA-N
XLogP2.17
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 96568977
N-[(1R,2R)-2-methoxycyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99622571
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559272
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95908892
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019
N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 170458750

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
The IUPAC name of cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate (CID 99564751) is cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate.
What is the SMILES notation for cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
The canonical SMILES for cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate is O=C(CNC(=O)c1ccc2[nH]c(=S)oc2c1)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
The InChIKey is JUXINDMUQOPXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-12(19-7-8-1-2-8)6-15-13(18)9-3-4-10-11(5-9)20-14(21)16-10/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,21).
What are the key properties of cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate?
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate has a molecular weight of 306.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate is sourced from PubChem (CID 99564751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).