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

C17H19ClN2O7S2 — CID 2308387

IUPAC4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H19ClN2O7S2/c1-12-16(28-11-19(12)7-2-3-9-29(24,25)26)6-8-27-17(21)14-10-13(20(22)23)4-5-15(14)18/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyAJECNCFBLCRTNV-UHFFFAOYSA-N
MW462.93 g/mol
LogP2.63
Rot. Bonds10

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

4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 2308387) has the molecular formula C17H19ClN2O7S2 and a molecular weight of 462.93 g/mol. Its IUPAC name is 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
PubChem CID2308387
Molecular FormulaC17H19ClN2O7S2
Molecular Weight462.93 g/mol
Exact Mass462.03
IUPAC Name4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H19ClN2O7S2/c1-12-16(28-11-19(12)7-2-3-9-29(24,25)26)6-8-27-17(21)14-10-13(20(22)23)4-5-15(14)18/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyAJECNCFBLCRTNV-UHFFFAOYSA-N
XLogP2.63
TPSA130.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (CID 2308387) is 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is Cc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is AJECNCFBLCRTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O7S2/c1-12-16(28-11-19(12)7-2-3-9-29(24,25)26)6-8-27-17(21)14-10-13(20(22)23)4-5-15(14)18/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 462.93 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 2308387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).