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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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).