2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid

C18H16N2O6S — CID 11646754

IUPAC2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C18H16N2O6S/c1-8-13(19-9(2)15(8)18(22)23)7-11-16-10-5-6-26-27(24,25)14(10)4-3-12(16)20-17(11)21/h3-4,7,19H,5-6H2,1-2H3,(H,20,21)(H,22,23)/b11-7-
InChIKeyDITAONANJOIOCS-XFFZJAGNSA-N
MW388.40 g/mol
LogP2.08
Rot. Bonds2

About 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 11646754) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID11646754
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C18H16N2O6S/c1-8-13(19-9(2)15(8)18(22)23)7-11-16-10-5-6-26-27(24,25)14(10)4-3-12(16)20-17(11)21/h3-4,7,19H,5-6H2,1-2H3,(H,20,21)(H,22,23)/b11-7-
InChIKeyDITAONANJOIOCS-XFFZJAGNSA-N
XLogP2.08
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid (CID 11646754) is 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is DITAONANJOIOCS-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-8-13(19-9(2)15(8)18(22)23)7-11-16-10-5-6-26-27(24,25)14(10)4-3-12(16)20-17(11)21/h3-4,7,19H,5-6H2,1-2H3,(H,20,21)(H,22,23)/b11-7-.
What are the key properties of 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 11646754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).