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

C12H11ClN2O3S — CID 103894493

IUPACmethyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccccc2O)nc1Cl
InChIInChI=1S/C12H11ClN2O3S/c1-18-11(17)9-10(13)15-12(19-9)14-6-7-4-2-3-5-8(7)16/h2-5,16H,6H2,1H3,(H,14,15)
InChIKeyOAXWUFSDFCKSQW-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.90
Rot. Bonds4

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

methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 103894493) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID103894493
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Namemethyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccccc2O)nc1Cl
InChIInChI=1S/C12H11ClN2O3S/c1-18-11(17)9-10(13)15-12(19-9)14-6-7-4-2-3-5-8(7)16/h2-5,16H,6H2,1H3,(H,14,15)
InChIKeyOAXWUFSDFCKSQW-UHFFFAOYSA-N
XLogP2.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
CID 133327857
methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370694
methyl 4-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133331356
methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 115620876
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133406034
methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 103918059
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-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 4-chloro-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,3-thiazole-5-carboxylate
CID 78962826

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate (CID 103894493) is methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2ccccc2O)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is OAXWUFSDFCKSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-18-11(17)9-10(13)15-12(19-9)14-6-7-4-2-3-5-8(7)16/h2-5,16H,6H2,1H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 298.75 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 103894493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).