2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid

C11H12N2O3S — CID 82377582

IUPAC2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid
SMILESCn1c(C(=O)O)cc2c1NC(=O)C(C1CC1)S2
InChIInChI=1S/C11H12N2O3S/c1-13-6(11(15)16)4-7-9(13)12-10(14)8(17-7)5-2-3-5/h4-5,8H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKeyBNNQBVDUPBSELL-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.55
Rot. Bonds2

About 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid

2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid (PubChem CID 82377582) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid
PubChem CID82377582
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid
SMILESCn1c(C(=O)O)cc2c1NC(=O)C(C1CC1)S2
InChIInChI=1S/C11H12N2O3S/c1-13-6(11(15)16)4-7-9(13)12-10(14)8(17-7)5-2-3-5/h4-5,8H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKeyBNNQBVDUPBSELL-UHFFFAOYSA-N
XLogP1.55
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-1-methyl-3-oxo-2,4-dihydrothieno[3,4-b]pyrazine-7-carboxylic acid
CID 82376427
5-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one;ethane
CID 143468064
2-cyclopropyl-4-methyl-2,3-dihydrofuro[3,2-b][1,4]thiazine-6-carboxylic acid
CID 82377167
1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
CID 83816824
1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
CID 10825168
7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid
CID 14294670
5-(2,4-dioxo-1,3-thiazolidin-5-yl)-1,3-thiazolidine-2,4-dione
CID 3789493
N-(3,5-dimethoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390622
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617
4-cyclobutyl-1-methylpyrrole-2-carboxylic acid
CID 84656953
3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 133054193
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid?
The IUPAC name of 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid (CID 82377582) is 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid is Cn1c(C(=O)O)cc2c1NC(=O)C(C1CC1)S2.
What is the InChIKey of 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid?
The InChIKey is BNNQBVDUPBSELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-13-6(11(15)16)4-7-9(13)12-10(14)8(17-7)5-2-3-5/h4-5,8H,2-3H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid?
2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-methyl-3-oxo-4H-pyrrolo[3,2-b][1,4]thiazine-6-carboxylic acid is sourced from PubChem (CID 82377582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).