methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate

C8H6ClN3O2S4 — CID 115383148

IUPACmethyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(SC)s2)nc1Cl
InChIInChI=1S/C8H6ClN3O2S4/c1-14-5(13)3-4(9)10-6(16-3)17-8-12-11-7(15-2)18-8/h1-2H3
InChIKeyIEHJZDFAPXLCOF-UHFFFAOYSA-N
MW339.88 g/mol
LogP3.31
Rot. Bonds4

About methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate (PubChem CID 115383148) has the molecular formula C8H6ClN3O2S4 and a molecular weight of 339.88 g/mol. Its IUPAC name is methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate
PubChem CID115383148
Molecular FormulaC8H6ClN3O2S4
Molecular Weight339.88 g/mol
Exact Mass338.90
IUPAC Namemethyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(SC)s2)nc1Cl
InChIInChI=1S/C8H6ClN3O2S4/c1-14-5(13)3-4(9)10-6(16-3)17-8-12-11-7(15-2)18-8/h1-2H3
InChIKeyIEHJZDFAPXLCOF-UHFFFAOYSA-N
XLogP3.31
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.88
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 133426606
methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 60844924
methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 103894594
methyl 4-chloro-2-pyridin-2-ylsulfanyl-1,3-thiazole-5-carboxylate
CID 60844575
methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate
CID 60844923
methyl 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 55070538
methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 133426526
methyl 2-(3-bromophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 62803555
methyl 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 79325850
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 2-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate
CID 133428900
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate (CID 115383148) is methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2nnc(SC)s2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The InChIKey is IEHJZDFAPXLCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S4/c1-14-5(13)3-4(9)10-6(16-3)17-8-12-11-7(15-2)18-8/h1-2H3.
What are the key properties of methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate has a molecular weight of 339.88 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115383148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).