[2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate

C19H15N3O6S3 — CID 121425973

IUPAC[2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate
SMILESCC(=O)C1CSC(c2nc3ccc(OS(=O)(=O)c4cc(C)ccc4[N+](=O)[O-])cc3s2)=N1
InChIInChI=1S/C19H15N3O6S3/c1-10-3-6-15(22(24)25)17(7-10)31(26,27)28-12-4-5-13-16(8-12)30-19(20-13)18-21-14(9-29-18)11(2)23/h3-8,14H,9H2,1-2H3
InChIKeyGIDNTJZSVYILEE-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.73
Rot. Bonds6

About [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate

[2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate (PubChem CID 121425973) has the molecular formula C19H15N3O6S3 and a molecular weight of 477.55 g/mol. Its IUPAC name is [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate
PubChem CID121425973
Molecular FormulaC19H15N3O6S3
Molecular Weight477.55 g/mol
Exact Mass477.01
IUPAC Name[2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate
SMILESCC(=O)C1CSC(c2nc3ccc(OS(=O)(=O)c4cc(C)ccc4[N+](=O)[O-])cc3s2)=N1
InChIInChI=1S/C19H15N3O6S3/c1-10-3-6-15(22(24)25)17(7-10)31(26,27)28-12-4-5-13-16(8-12)30-19(20-13)18-21-14(9-29-18)11(2)23/h3-8,14H,9H2,1-2H3
InChIKeyGIDNTJZSVYILEE-UHFFFAOYSA-N
XLogP3.73
TPSA128.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
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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Related Compounds

[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate
CID 87070312
2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 121429602
1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425998
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154
2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 86281582
1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425984
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
CID 165012603
2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 146168249
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate
CID 142685326

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate?
The IUPAC name of [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate (CID 121425973) is [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate.
What is the SMILES notation for [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate?
The canonical SMILES for [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate is CC(=O)C1CSC(c2nc3ccc(OS(=O)(=O)c4cc(C)ccc4[N+](=O)[O-])cc3s2)=N1.
What is the InChIKey of [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate?
The InChIKey is GIDNTJZSVYILEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S3/c1-10-3-6-15(22(24)25)17(7-10)31(26,27)28-12-4-5-13-16(8-12)30-19(20-13)18-21-14(9-29-18)11(2)23/h3-8,14H,9H2,1-2H3.
What are the key properties of [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate?
[2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate has a molecular weight of 477.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate is sourced from PubChem (CID 121425973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).