methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate

C16H15N3O3S2 — CID 18122310

IUPACmethyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(Nc2ccccc2C)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-5-3-4-6-12(10)17-15-18-19-16(24-15)23-9-11-7-8-22-13(11)14(20)21-2/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyUSXWSWLZRWJHJF-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.26
Rot. Bonds6

About methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 18122310) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID18122310
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Namemethyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(Nc2ccccc2C)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-5-3-4-6-12(10)17-15-18-19-16(24-15)23-9-11-7-8-22-13(11)14(20)21-2/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyUSXWSWLZRWJHJF-UHFFFAOYSA-N
XLogP4.26
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 47129437
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
5-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754026
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
methyl 5-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2611574
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754038
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
N-(2-methylphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2096425
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
N-(5-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869646
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7593711
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 18122310) is methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1nnc(Nc2ccccc2C)s1.
What is the InChIKey of methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is USXWSWLZRWJHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-10-5-3-4-6-12(10)17-15-18-19-16(24-15)23-9-11-7-8-22-13(11)14(20)21-2/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 18122310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).