methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate

C15H16N2O4S — CID 96568977

IUPACmethyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1ccc2[nH]c(=S)oc2c1)C1CC1
InChIInChI=1S/C15H16N2O4S/c1-15(9-4-5-9,13(19)20-2)17-12(18)8-3-6-10-11(7-8)21-14(22)16-10/h3,6-7,9H,4-5H2,1-2H3,(H,16,22)(H,17,18)/t15-/m0/s1
InChIKeyNLQQOLRSDDRXIQ-HNNXBMFYSA-N
MW320.37 g/mol
LogP2.56
Rot. Bonds4

About methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate

methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate (PubChem CID 96568977) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
PubChem CID96568977
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1ccc2[nH]c(=S)oc2c1)C1CC1
InChIInChI=1S/C15H16N2O4S/c1-15(9-4-5-9,13(19)20-2)17-12(18)8-3-6-10-11(7-8)21-14(22)16-10/h3,6-7,9H,4-5H2,1-2H3,(H,16,22)(H,17,18)/t15-/m0/s1
InChIKeyNLQQOLRSDDRXIQ-HNNXBMFYSA-N
XLogP2.56
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate (CID 96568977) is methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate is COC(=O)[C@@](C)(NC(=O)c1ccc2[nH]c(=S)oc2c1)C1CC1.
What is the InChIKey of methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate?
The InChIKey is NLQQOLRSDDRXIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-15(9-4-5-9,13(19)20-2)17-12(18)8-3-6-10-11(7-8)21-14(22)16-10/h3,6-7,9H,4-5H2,1-2H3,(H,16,22)(H,17,18)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate?
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate has a molecular weight of 320.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate is sourced from PubChem (CID 96568977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).