(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C12H13NO6S — CID 10780475

IUPAC(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCCOC(=O)C1=C2SC(C)(C)[C@H](C(=O)O)N2C(=O)C1=O
InChIInChI=1S/C12H13NO6S/c1-4-19-11(18)5-6(14)8(15)13-7(10(16)17)12(2,3)20-9(5)13/h7H,4H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyQZONJANLLUHTQW-ZETCQYMHSA-N
MW299.30 g/mol
LogP0.15
Rot. Bonds3

About (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 10780475) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID10780475
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCCOC(=O)C1=C2SC(C)(C)[C@H](C(=O)O)N2C(=O)C1=O
InChIInChI=1S/C12H13NO6S/c1-4-19-11(18)5-6(14)8(15)13-7(10(16)17)12(2,3)20-9(5)13/h7H,4H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyQZONJANLLUHTQW-ZETCQYMHSA-N
XLogP0.15
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 10780475) is (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is CCOC(=O)C1=C2SC(C)(C)[C@H](C(=O)O)N2C(=O)C1=O.
What is the InChIKey of (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is QZONJANLLUHTQW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13NO6S/c1-4-19-11(18)5-6(14)8(15)13-7(10(16)17)12(2,3)20-9(5)13/h7H,4H2,1-3H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 10780475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).