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

C12H17ClN2O4S — CID 114951069

IUPACmethyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)CC2(O)CCOCC2)nc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-15(7-12(17)3-5-19-6-4-12)11-14-9(13)8(20-11)10(16)18-2/h17H,3-7H2,1-2H3
InChIKeyKPQGOTULKJXZST-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.56
Rot. Bonds4

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

methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 114951069) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate
PubChem CID114951069
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Namemethyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)CC2(O)CCOCC2)nc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-15(7-12(17)3-5-19-6-4-12)11-14-9(13)8(20-11)10(16)18-2/h17H,3-7H2,1-2H3
InChIKeyKPQGOTULKJXZST-UHFFFAOYSA-N
XLogP1.56
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate (CID 114951069) is methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)CC2(O)CCOCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is KPQGOTULKJXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-15(7-12(17)3-5-19-6-4-12)11-14-9(13)8(20-11)10(16)18-2/h17H,3-7H2,1-2H3.
What are the key properties of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 320.80 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114951069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).