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

C19H21NO3S3 — CID 18672194

IUPACmethyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3c(C(C)(C)C)coc3C)cs2)c(SC)s1
InChIInChI=1S/C19H21NO3S3/c1-10-15(12(8-23-10)19(2,3)4)13-9-25-16(20-13)11-7-14(17(21)22-5)26-18(11)24-6/h7-9H,1-6H3
InChIKeySXEKRYHWOZMWRK-UHFFFAOYSA-N
MW407.58 g/mol
LogP6.25
Rot. Bonds4

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

methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 18672194) has the molecular formula C19H21NO3S3 and a molecular weight of 407.58 g/mol. Its IUPAC name is methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
PubChem CID18672194
Molecular FormulaC19H21NO3S3
Molecular Weight407.58 g/mol
Exact Mass407.07
IUPAC Namemethyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3c(C(C)(C)C)coc3C)cs2)c(SC)s1
InChIInChI=1S/C19H21NO3S3/c1-10-15(12(8-23-10)19(2,3)4)13-9-25-16(20-13)11-7-14(17(21)22-5)26-18(11)24-6/h7-9H,1-6H3
InChIKeySXEKRYHWOZMWRK-UHFFFAOYSA-N
XLogP6.25
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 18537216
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
CID 57053883
methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18536776
5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 141025710
methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 18537201
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537354
5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 141025732

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (CID 18672194) is methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3c(C(C)(C)C)coc3C)cs2)c(SC)s1.
What is the InChIKey of methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is SXEKRYHWOZMWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S3/c1-10-15(12(8-23-10)19(2,3)4)13-9-25-16(20-13)11-7-14(17(21)22-5)26-18(11)24-6/h7-9H,1-6H3.
What are the key properties of methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 407.58 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 18672194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).