1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H18N2O3S — CID 18071429

IUPAC1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ncsc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H18N2O3S/c1-8-12(20-7-15-8)13(17)16-10-5-3-2-4-9(10)6-11(16)14(18)19/h7,9-11H,2-6H2,1H3,(H,18,19)
InChIKeyHRIPRBAZESRKQI-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.31
Rot. Bonds2

About 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 18071429) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID18071429
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ncsc1C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H18N2O3S/c1-8-12(20-7-15-8)13(17)16-10-5-3-2-4-9(10)6-11(16)14(18)19/h7,9-11H,2-6H2,1H3,(H,18,19)
InChIKeyHRIPRBAZESRKQI-UHFFFAOYSA-N
XLogP2.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 18071429) is 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1ncsc1C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is HRIPRBAZESRKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-8-12(20-7-15-8)13(17)16-10-5-3-2-4-9(10)6-11(16)14(18)19/h7,9-11H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 18071429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).