2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C19H15N3O7S3 — CID 143350433

IUPAC2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2nc3c(s2)=CCC(OS(=O)(=O)C2=CC=C([N+](=O)[O-])CC=C2)=CC=3)=N1
InChIInChI=1S/C19H15N3O7S3/c23-19(24)15-10-30-17(21-15)18-20-14-8-5-12(6-9-16(14)31-18)29-32(27,28)13-3-1-2-11(4-7-13)22(25)26/h1,3-5,7-9,15H,2,6,10H2,(H,23,24)
InChIKeyICDYWTXZWBCNES-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.29
Rot. Bonds6

About 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 143350433) has the molecular formula C19H15N3O7S3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID143350433
Molecular FormulaC19H15N3O7S3
Molecular Weight493.54 g/mol
Exact Mass493.01
IUPAC Name2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2nc3c(s2)=CCC(OS(=O)(=O)C2=CC=C([N+](=O)[O-])CC=C2)=CC=3)=N1
InChIInChI=1S/C19H15N3O7S3/c23-19(24)15-10-30-17(21-15)18-20-14-8-5-12(6-9-16(14)31-18)29-32(27,28)13-3-1-2-11(4-7-13)22(25)26/h1,3-5,7-9,15H,2,6,10H2,(H,23,24)
InChIKeyICDYWTXZWBCNES-UHFFFAOYSA-N
XLogP1.29
TPSA149.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 143350433) is 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2nc3c(s2)=CCC(OS(=O)(=O)C2=CC=C([N+](=O)[O-])CC=C2)=CC=3)=N1.
What is the InChIKey of 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is ICDYWTXZWBCNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7S3/c23-19(24)15-10-30-17(21-15)18-20-14-8-5-12(6-9-16(14)31-18)29-32(27,28)13-3-1-2-11(4-7-13)22(25)26/h1,3-5,7-9,15H,2,6,10H2,(H,23,24).
What are the key properties of 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-nitrocyclohepta-1,3,6-trien-1-yl)sulfonyloxy-7H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 143350433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).