2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate

C18H14N3O4S- — CID 7802760

IUPAC2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate
SMILESCOc1ccc(N2CC(=O)N(/N=C\c3ccccc3C(=O)[O-])C2=S)cc1
InChIInChI=1S/C18H15N3O4S/c1-25-14-8-6-13(7-9-14)20-11-16(22)21(18(20)26)19-10-12-4-2-3-5-15(12)17(23)24/h2-10H,11H2,1H3,(H,23,24)/p-1/b19-10-
InChIKeyVFMPJEPMQOPHDZ-GRSHGNNSSA-M
MW368.39 g/mol
LogP1.03
Rot. Bonds5

About 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate

2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate (PubChem CID 7802760) has the molecular formula C18H14N3O4S- and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Name2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate
PubChem CID7802760
Molecular FormulaC18H14N3O4S-
Molecular Weight368.39 g/mol
Exact Mass368.07
IUPAC Name2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate
SMILESCOc1ccc(N2CC(=O)N(/N=C\c3ccccc3C(=O)[O-])C2=S)cc1
InChIInChI=1S/C18H15N3O4S/c1-25-14-8-6-13(7-9-14)20-11-16(22)21(18(20)26)19-10-12-4-2-3-5-15(12)17(23)24/h2-10H,11H2,1H3,(H,23,24)/p-1/b19-10-
InChIKeyVFMPJEPMQOPHDZ-GRSHGNNSSA-M
XLogP1.03
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 682116
2-[(Z)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]benzoate
CID 6978844
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
3-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5498787
(3S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136794190
1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 79515540
2-(4-methoxyphenyl)-3-oxo-N-phenyl-1H-isoindole-4-carboxamide
CID 6619677
S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate
CID 137288081
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381
N,2-bis(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 46255708
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate?
The IUPAC name of 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate (CID 7802760) is 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate?
The canonical SMILES for 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate is COc1ccc(N2CC(=O)N(/N=C\c3ccccc3C(=O)[O-])C2=S)cc1.
What is the InChIKey of 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate?
The InChIKey is VFMPJEPMQOPHDZ-GRSHGNNSSA-M. The full InChI is InChI=1S/C18H15N3O4S/c1-25-14-8-6-13(7-9-14)20-11-16(22)21(18(20)26)19-10-12-4-2-3-5-15(12)17(23)24/h2-10H,11H2,1H3,(H,23,24)/p-1/b19-10-.
What are the key properties of 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate?
2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate has a molecular weight of 368.39 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 7802760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).