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

C15H14N2O3S — CID 20812240

IUPACethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N2O3S/c1-2-20-15(19)12-8-21-14(17-12)13(18)10-7-16-11-6-4-3-5-9(10)11/h3-8,13,16,18H,2H2,1H3
InChIKeyZIPZDDZQNSVPNR-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.88
Rot. Bonds4

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

ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 20812240) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID20812240
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Nameethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N2O3S/c1-2-20-15(19)12-8-21-14(17-12)13(18)10-7-16-11-6-4-3-5-9(10)11/h3-8,13,16,18H,2H2,1H3
InChIKeyZIPZDDZQNSVPNR-UHFFFAOYSA-N
XLogP2.88
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
[4-(hydroxymethyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanol
CID 168281419
Bacillamide B
CID 24178902
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394
2-{[(1H-indol-7-yl)oxy]methyl}-1,3-thiazole-4-carboxylic acid
CID 168300917
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 17412545
2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 118643009
[(1R)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] acetate
CID 155213713
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl acetate
CID 155213716
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
CID 155213732
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(dimethylamino)butanoate
CID 155213734
5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
CID 155213844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate (CID 20812240) is ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZIPZDDZQNSVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-20-15(19)12-8-21-14(17-12)13(18)10-7-16-11-6-4-3-5-9(10)11/h3-8,13,16,18H,2H2,1H3.
What are the key properties of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 20812240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).