1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H22N2O4S — CID 119136952

IUPAC1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ccc(-c2nc(CC(=O)N3C(C(=O)O)CC4CCCCC43)cs2)o1
InChIInChI=1S/C19H22N2O4S/c1-11-6-7-16(25-11)18-20-13(10-26-18)9-17(22)21-14-5-3-2-4-12(14)8-15(21)19(23)24/h6-7,10,12,14-15H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyUNLHMGQMWFPGBP-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.50
Rot. Bonds4

About 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119136952) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119136952
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ccc(-c2nc(CC(=O)N3C(C(=O)O)CC4CCCCC43)cs2)o1
InChIInChI=1S/C19H22N2O4S/c1-11-6-7-16(25-11)18-20-13(10-26-18)9-17(22)21-14-5-3-2-4-12(14)8-15(21)19(23)24/h6-7,10,12,14-15H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyUNLHMGQMWFPGBP-UHFFFAOYSA-N
XLogP3.50
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119136952) is 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1ccc(-c2nc(CC(=O)N3C(C(=O)O)CC4CCCCC43)cs2)o1.
What is the InChIKey of 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UNLHMGQMWFPGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-11-6-7-16(25-11)18-20-13(10-26-18)9-17(22)21-14-5-3-2-4-12(14)8-15(21)19(23)24/h6-7,10,12,14-15H,2-5,8-9H2,1H3,(H,23,24).
What are the key properties of 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119136952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).