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

C18H15N3O5S3 — CID 87070312

IUPAC[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S3/c1-10-3-6-16(14(7-10)21(22)23)29(24,25)26-12-4-5-13-15(8-12)28-18(20-13)17-19-11(2)9-27-17/h3-8,11H,9H2,1-2H3
InChIKeyIFRPXPMOFDJUGO-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.16
Rot. Bonds5

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

[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate (PubChem CID 87070312) has the molecular formula C18H15N3O5S3 and a molecular weight of 449.54 g/mol. Its IUPAC name is [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate
PubChem CID87070312
Molecular FormulaC18H15N3O5S3
Molecular Weight449.54 g/mol
Exact Mass449.02
IUPAC Name[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S3/c1-10-3-6-16(14(7-10)21(22)23)29(24,25)26-12-4-5-13-15(8-12)28-18(20-13)17-19-11(2)9-27-17/h3-8,11H,9H2,1-2H3
InChIKeyIFRPXPMOFDJUGO-UHFFFAOYSA-N
XLogP4.16
TPSA111.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate?
The IUPAC name of [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate (CID 87070312) is [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate.
What is the SMILES notation for [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate?
The canonical SMILES for [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate?
The InChIKey is IFRPXPMOFDJUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S3/c1-10-3-6-16(14(7-10)21(22)23)29(24,25)26-12-4-5-13-15(8-12)28-18(20-13)17-19-11(2)9-27-17/h3-8,11H,9H2,1-2H3.
What are the key properties of [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate?
[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate has a molecular weight of 449.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate is sourced from PubChem (CID 87070312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).