methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

C12H12N2O3S — CID 117225207

IUPACmethyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1cccc(OC)c1
InChIInChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(6-8)9-10(11(15)17-2)14-12(18)13-9/h3-6H,1-2H3,(H2,13,14,18)
InChIKeyUPWSDOVMKXZCBX-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.53
Rot. Bonds3

About methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (PubChem CID 117225207) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
PubChem CID117225207
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1cccc(OC)c1
InChIInChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(6-8)9-10(11(15)17-2)14-12(18)13-9/h3-6H,1-2H3,(H2,13,14,18)
InChIKeyUPWSDOVMKXZCBX-UHFFFAOYSA-N
XLogP2.53
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-(3-methoxyphenyl)-1,3-dihydroimidazole-2-thione
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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (CID 117225207) is methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is COC(=O)c1[nH]c(=S)[nH]c1-c1cccc(OC)c1.
What is the InChIKey of methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is UPWSDOVMKXZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(6-8)9-10(11(15)17-2)14-12(18)13-9/h3-6H,1-2H3,(H2,13,14,18).
What are the key properties of methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 117225207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).