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

C11H15ClN2O4S — CID 79003353

IUPACmethyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2(O)CCOCC2)nc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-17-9(15)7-8(12)14-10(19-7)13-6-11(16)2-4-18-5-3-11/h16H,2-6H2,1H3,(H,13,14)
InChIKeyOTKDQKSHNLNHIX-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.54
Rot. Bonds4

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

methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 79003353) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID79003353
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Namemethyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2(O)CCOCC2)nc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-17-9(15)7-8(12)14-10(19-7)13-6-11(16)2-4-18-5-3-11/h16H,2-6H2,1H3,(H,13,14)
InChIKeyOTKDQKSHNLNHIX-UHFFFAOYSA-N
XLogP1.54
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloro-2-(oxan-4-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 62350309
methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-thiazole-5-carboxylate
CID 114951069
methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 80528141
methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
CID 115590658
methyl 2-[(4-ethyloxan-4-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 136573197
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
CID 104952855
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475
methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 133390548
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[(4-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 61372601
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate (CID 79003353) is methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC2(O)CCOCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is OTKDQKSHNLNHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-17-9(15)7-8(12)14-10(19-7)13-6-11(16)2-4-18-5-3-11/h16H,2-6H2,1H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 306.77 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 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)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79003353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).