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

C13H10N2O2S — CID 136988899

IUPACmethyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)11-7-18-12(15-11)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3
InChIKeyDDPNPTIFQFNWTI-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.08
Rot. Bonds2

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

methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 136988899) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID136988899
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)11-7-18-12(15-11)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3
InChIKeyDDPNPTIFQFNWTI-UHFFFAOYSA-N
XLogP3.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
Anithiactin A
CID 71081197
Bacillamide C
CID 24178996
4-(1H-indol-3-ylmethyl)-2-methyl-1,3-thiazole
CID 11673059
2-(diaminomethylideneamino)ethyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324853
4-(diaminomethylideneamino)butyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324899
3-(diaminomethylideneamino)propyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324928
Bacillamide
CID 11077881
Indolokine A5
CID 23651846
Bacillamide B
CID 24178902
2-(1-acetylamino-ethyl)-thiazole-4-carboxylic acid [2-(1H-indol-3-yl)-ethyl]-amide
CID 44820441
N-benzyl-2-(1H-indol-3-yl)-1,3-thiazole-4-carboxamide
CID 137028291

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate (CID 136988899) is methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is DDPNPTIFQFNWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-13(16)11-7-18-12(15-11)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3.
What are the key properties of methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 136988899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).