methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate

C18H14N2O4S — CID 131710035

IUPACmethyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C18H14N2O4S/c1-23-17(21)13-7-3-11(4-8-13)15-19-20-16(25-15)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3
InChIKeyZUICNAYECUFAGO-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.45
Rot. Bonds4

About methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate

methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 131710035) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID131710035
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Namemethyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C18H14N2O4S/c1-23-17(21)13-7-3-11(4-8-13)15-19-20-16(25-15)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3
InChIKeyZUICNAYECUFAGO-UHFFFAOYSA-N
XLogP3.45
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 139271005
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 20655660
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(4-hydroxy-5-methyl-1,3-thiazol-2-yl)benzoate
CID 1474031
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 54396974
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate
CID 174276422
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
CID 126697356
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate (CID 131710035) is methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)s2)cc1.
What is the InChIKey of methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is ZUICNAYECUFAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-23-17(21)13-7-3-11(4-8-13)15-19-20-16(25-15)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3.
What are the key properties of methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 354.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 131710035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).