4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

C17H19N3O9S2 — CID 4104341

IUPAC4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H19N3O9S2/c1-12-16(30-11-18(12)5-2-3-7-31(26,27)28)4-6-29-17(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-11H,2-7H2,1H3
InChIKeyOWSQBOSBRUSBEQ-UHFFFAOYSA-N
MW473.49 g/mol
LogP1.89
Rot. Bonds11

About 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 4104341) has the molecular formula C17H19N3O9S2 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
PubChem CID4104341
Molecular FormulaC17H19N3O9S2
Molecular Weight473.49 g/mol
Exact Mass473.06
IUPAC Name4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H19N3O9S2/c1-12-16(30-11-18(12)5-2-3-7-31(26,27)28)4-6-29-17(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-11H,2-7H2,1H3
InChIKeyOWSQBOSBRUSBEQ-UHFFFAOYSA-N
XLogP1.89
TPSA173.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (CID 4104341) is 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is OWSQBOSBRUSBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O9S2/c1-12-16(30-11-18(12)5-2-3-7-31(26,27)28)4-6-29-17(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-11H,2-7H2,1H3.
What are the key properties of 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 473.49 g/mol, XLogP of 1.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 4104341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).