(4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C14H13NO3S — CID 59859449

IUPAC(4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C1=N[C@@H](C(=O)O)CS1)=C2
InChIInChI=1S/C14H13NO3S/c1-18-11-3-2-8-4-10(5-9(8)6-11)13-15-12(7-19-13)14(16)17/h2-4,6,12H,5,7H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyNTLYIPSLAJMBSL-GFCCVEGCSA-N
MW275.33 g/mol
LogP2.23
Rot. Bonds3

About (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 59859449) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID59859449
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name(4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C1=N[C@@H](C(=O)O)CS1)=C2
InChIInChI=1S/C14H13NO3S/c1-18-11-3-2-8-4-10(5-9(8)6-11)13-15-12(7-19-13)14(16)17/h2-4,6,12H,5,7H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyNTLYIPSLAJMBSL-GFCCVEGCSA-N
XLogP2.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 59859449) is (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is COc1ccc2c(c1)CC(C1=N[C@@H](C(=O)O)CS1)=C2.
What is the InChIKey of (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is NTLYIPSLAJMBSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-11-3-2-8-4-10(5-9(8)6-11)13-15-12(7-19-13)14(16)17/h2-4,6,12H,5,7H2,1H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59859449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).