(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C13H9NO4S — CID 6946915

IUPAC(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C1c2ccccc2C(=O)C1C1=N[C@@H](C(=O)O)CS1
InChIInChI=1S/C13H9NO4S/c15-10-6-3-1-2-4-7(6)11(16)9(10)12-14-8(5-19-12)13(17)18/h1-4,8-9H,5H2,(H,17,18)/t8-/m1/s1
InChIKeyQGMFZWXKEVSLAR-MRVPVSSYSA-N
MW275.28 g/mol
LogP1.28
Rot. Bonds2

About (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 6946915) has the molecular formula C13H9NO4S and a molecular weight of 275.28 g/mol. Its IUPAC name is (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID6946915
Molecular FormulaC13H9NO4S
Molecular Weight275.28 g/mol
Exact Mass275.03
IUPAC Name(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C1c2ccccc2C(=O)C1C1=N[C@@H](C(=O)O)CS1
InChIInChI=1S/C13H9NO4S/c15-10-6-3-1-2-4-7(6)11(16)9(10)12-14-8(5-19-12)13(17)18/h1-4,8-9H,5H2,(H,17,18)/t8-/m1/s1
InChIKeyQGMFZWXKEVSLAR-MRVPVSSYSA-N
XLogP1.28
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 6946915) is (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C1c2ccccc2C(=O)C1C1=N[C@@H](C(=O)O)CS1.
What is the InChIKey of (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is QGMFZWXKEVSLAR-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H9NO4S/c15-10-6-3-1-2-4-7(6)11(16)9(10)12-14-8(5-19-12)13(17)18/h1-4,8-9H,5H2,(H,17,18)/t8-/m1/s1.
What are the key properties of (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 6946915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).