Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate

C17H16ClN2NaO2S — CID 44448954

IUPACsodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)CC1=CN(C2=C1C=CC(=C2)Cl)CC3=NC(=CS3)C(=O)[O-].[Na+]
InChIInChI=1S/C17H17ClN2O2S.Na/c1-10(2)5-11-7-20(15-6-12(18)3-4-13(11)15)8-16-19-14(9-23-16)17(21)22;/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyXADIACVNQCRLIJ-UHFFFAOYSA-M
MW370.80 g/mol
LogP—
Rot. Bonds5

About Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate

Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 44448954) has the molecular formula C17H16ClN2NaO2S and a molecular weight of 370.80 g/mol. Its IUPAC name is sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound NameSodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID44448954
Molecular FormulaC17H16ClN2NaO2S
Molecular Weight370.80 g/mol
Exact Mass370.05
IUPAC Namesodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)CC1=CN(C2=C1C=CC(=C2)Cl)CC3=NC(=CS3)C(=O)[O-].[Na+]
InChIInChI=1S/C17H17ClN2O2S.Na/c1-10(2)5-11-7-20(15-6-12(18)3-4-13(11)15)8-16-19-14(9-23-16)17(21)22;/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyXADIACVNQCRLIJ-UHFFFAOYSA-M
XLogP—
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity443

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate (CID 44448954) is sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate is CC(C)CC1=CN(C2=C1C=CC(=C2)Cl)CC3=NC(=CS3)C(=O)[O-].[Na+].
What is the InChIKey of Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XADIACVNQCRLIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClN2O2S.Na/c1-10(2)5-11-7-20(15-6-12(18)3-4-13(11)15)8-16-19-14(9-23-16)17(21)22;/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,21,22);/q;+1/p-1.
What are the key properties of Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 370.80 g/mol, XLogP of not available, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 44448954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).