methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate

C18H17NO4S3 — CID 18537443

IUPACmethyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c(SC)s1
InChIInChI=1S/C18H17NO4S3/c1-21-13-6-5-10(7-14(13)22-2)12-9-25-16(19-12)11-8-15(17(20)23-3)26-18(11)24-4/h5-9H,1-4H3
InChIKeyQOPCEABXPKNSAW-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.06
Rot. Bonds6

About methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate

methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 18537443) has the molecular formula C18H17NO4S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
PubChem CID18537443
Molecular FormulaC18H17NO4S3
Molecular Weight407.54 g/mol
Exact Mass407.03
IUPAC Namemethyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c(SC)s1
InChIInChI=1S/C18H17NO4S3/c1-21-13-6-5-10(7-14(13)22-2)12-9-25-16(19-12)11-8-15(17(20)23-3)26-18(11)24-4/h5-9H,1-4H3
InChIKeyQOPCEABXPKNSAW-UHFFFAOYSA-N
XLogP5.06
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 18537216
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
CID 57053883
methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18672194
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 46339235
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 18537201
2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride
CID 18707378
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46339236
2-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 9452291
5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 141025710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (CID 18537443) is methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c(SC)s1.
What is the InChIKey of methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is QOPCEABXPKNSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S3/c1-21-13-6-5-10(7-14(13)22-2)12-9-25-16(19-12)11-8-15(17(20)23-3)26-18(11)24-4/h5-9H,1-4H3.
What are the key properties of methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 18537443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).