ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate

C19H22N2O4S — CID 14294166

IUPACethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate
SMILESCCOC(=O)CCS/C(Cc1ccc2ccccc2c1)=N\NC(=O)OC
InChIInChI=1S/C19H22N2O4S/c1-3-25-18(22)10-11-26-17(20-21-19(23)24-2)13-14-8-9-15-6-4-5-7-16(15)12-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)/b20-17-
InChIKeyXCBGOOGRFQYSKQ-JZJYNLBNSA-N
MW374.46 g/mol
LogP3.74
Rot. Bonds7

About ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate

ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate (PubChem CID 14294166) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate
PubChem CID14294166
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nameethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate
SMILESCCOC(=O)CCS/C(Cc1ccc2ccccc2c1)=N\NC(=O)OC
InChIInChI=1S/C19H22N2O4S/c1-3-25-18(22)10-11-26-17(20-21-19(23)24-2)13-14-8-9-15-6-4-5-7-16(15)12-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)/b20-17-
InChIKeyXCBGOOGRFQYSKQ-JZJYNLBNSA-N
XLogP3.74
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate (CID 14294166) is ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate is CCOC(=O)CCS/C(Cc1ccc2ccccc2c1)=N\NC(=O)OC.
What is the InChIKey of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate?
The InChIKey is XCBGOOGRFQYSKQ-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-25-18(22)10-11-26-17(20-21-19(23)24-2)13-14-8-9-15-6-4-5-7-16(15)12-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)/b20-17-.
What are the key properties of ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate?
ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate has a molecular weight of 374.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate is sourced from PubChem (CID 14294166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).