methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate

C14H12N2O3S — CID 139497313

IUPACmethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C14H12N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,12,15,17H,1H3
InChIKeyIMAKTANWLBXPPK-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.49
Rot. Bonds3

About methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497313) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID139497313
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Namemethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C14H12N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,12,15,17H,1H3
InChIKeyIMAKTANWLBXPPK-UHFFFAOYSA-N
XLogP2.49
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate (CID 139497313) is methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IMAKTANWLBXPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,12,15,17H,1H3.
What are the key properties of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).