2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride

C13H13ClN2O4S — CID 12005949

IUPAC2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride
SMILESCc1[nH+]csc1CCOC(=O)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C13H12N2O4S.ClH/c1-9-12(20-8-14-9)6-7-19-13(16)10-2-4-11(5-3-10)15(17)18;/h2-5,8H,6-7H2,1H3;1H
InChIKeyBRQQZUAQKXPKPU-UHFFFAOYSA-N
MW328.78 g/mol
LogP-0.82
Rot. Bonds5

About 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride

2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride (PubChem CID 12005949) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride
PubChem CID12005949
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride
SMILESCc1[nH+]csc1CCOC(=O)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C13H12N2O4S.ClH/c1-9-12(20-8-14-9)6-7-19-13(16)10-2-4-11(5-3-10)15(17)18;/h2-5,8H,6-7H2,1H3;1H
InChIKeyBRQQZUAQKXPKPU-UHFFFAOYSA-N
XLogP-0.82
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride?
The IUPAC name of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride (CID 12005949) is 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride is Cc1[nH+]csc1CCOC(=O)c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride?
The InChIKey is BRQQZUAQKXPKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S.ClH/c1-9-12(20-8-14-9)6-7-19-13(16)10-2-4-11(5-3-10)15(17)18;/h2-5,8H,6-7H2,1H3;1H.
What are the key properties of 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride?
2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride has a molecular weight of 328.78 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride is sourced from PubChem (CID 12005949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).