O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate

C18H17NO3S3 — CID 86758665

IUPACO-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
SMILESCOC(=S)c1cc(-c2nc(-c3cc(OC)cc(OC)c3)cs2)c(C)s1
InChIInChI=1S/C18H17NO3S3/c1-10-14(8-16(25-10)18(23)22-4)17-19-15(9-24-17)11-5-12(20-2)7-13(6-11)21-3/h5-9H,1-4H3
InChIKeyLFOWREILRCOVDO-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.19
Rot. Bonds5

About O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate

O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate (PubChem CID 86758665) has the molecular formula C18H17NO3S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate.

Molecular Properties

Compound NameO-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
PubChem CID86758665
Molecular FormulaC18H17NO3S3
Molecular Weight391.54 g/mol
Exact Mass391.04
IUPAC NameO-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
SMILESCOC(=S)c1cc(-c2nc(-c3cc(OC)cc(OC)c3)cs2)c(C)s1
InChIInChI=1S/C18H17NO3S3/c1-10-14(8-16(25-10)18(23)22-4)17-19-15(9-24-17)11-5-12(20-2)7-13(6-11)21-3/h5-9H,1-4H3
InChIKeyLFOWREILRCOVDO-UHFFFAOYSA-N
XLogP5.19
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
CID 86758670
O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate
CID 86584791
O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
CID 86758678
O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
CID 86758684
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid
CID 70200021
methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
CID 57053883
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 18537094
5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid
CID 141025779
4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 170172156
2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 46246000
3,5-dimethoxy-2-(4-phenyl-1,3-thiazol-2-yl)phenol
CID 136785678
4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid
CID 172818843

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
The IUPAC name of O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate (CID 86758665) is O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate.
What is the SMILES notation for O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
The canonical SMILES for O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate is COC(=S)c1cc(-c2nc(-c3cc(OC)cc(OC)c3)cs2)c(C)s1.
What is the InChIKey of O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
The InChIKey is LFOWREILRCOVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S3/c1-10-14(8-16(25-10)18(23)22-4)17-19-15(9-24-17)11-5-12(20-2)7-13(6-11)21-3/h5-9H,1-4H3.
What are the key properties of O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate has a molecular weight of 391.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate is sourced from PubChem (CID 86758665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).