methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate

C12H19ClN2O2S2 — CID 113413390

IUPACmethyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCCCCSC)nc1Cl
InChIInChI=1S/C12H19ClN2O2S2/c1-17-11(16)9-10(13)15-12(19-9)14-7-5-3-4-6-8-18-2/h3-8H2,1-2H3,(H,14,15)
InChIKeyYYKVWMCCTDSQQS-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.92
Rot. Bonds9

About methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate (PubChem CID 113413390) has the molecular formula C12H19ClN2O2S2 and a molecular weight of 322.88 g/mol. Its IUPAC name is methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate
PubChem CID113413390
Molecular FormulaC12H19ClN2O2S2
Molecular Weight322.88 g/mol
Exact Mass322.06
IUPAC Namemethyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCCCCSC)nc1Cl
InChIInChI=1S/C12H19ClN2O2S2/c1-17-11(16)9-10(13)15-12(19-9)14-7-5-3-4-6-8-18-2/h3-8H2,1-2H3,(H,14,15)
InChIKeyYYKVWMCCTDSQQS-UHFFFAOYSA-N
XLogP3.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate (CID 113413390) is methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCCCCCSC)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is YYKVWMCCTDSQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S2/c1-17-11(16)9-10(13)15-12(19-9)14-7-5-3-4-6-8-18-2/h3-8H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 322.88 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 113413390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).