methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate

C11H15ClN2O2S2 — CID 80528141

IUPACmethyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2(C)CCCS2)nc1Cl
InChIInChI=1S/C11H15ClN2O2S2/c1-11(4-3-5-17-11)6-13-10-14-8(12)7(18-10)9(15)16-2/h3-6H2,1-2H3,(H,13,14)
InChIKeySJJXYDODKDJXKX-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80528141) has the molecular formula C11H15ClN2O2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID80528141
Molecular FormulaC11H15ClN2O2S2
Molecular Weight306.84 g/mol
Exact Mass306.03
IUPAC Namemethyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2(C)CCCS2)nc1Cl
InChIInChI=1S/C11H15ClN2O2S2/c1-11(4-3-5-17-11)6-13-10-14-8(12)7(18-10)9(15)16-2/h3-6H2,1-2H3,(H,13,14)
InChIKeySJJXYDODKDJXKX-UHFFFAOYSA-N
XLogP3.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate (CID 80528141) is methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC2(C)CCCS2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is SJJXYDODKDJXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S2/c1-11(4-3-5-17-11)6-13-10-14-8(12)7(18-10)9(15)16-2/h3-6H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 306.84 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80528141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).