[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

C15H14ClN3O6S — CID 24980796

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O6S/c1-9-8-26-15(22)18(9)5-4-14(21)25-7-13(20)17-11-6-10(16)2-3-12(11)19(23)24/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)
InChIKeyVXKNCLDOJQUGNT-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.35
Rot. Bonds7

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 24980796) has the molecular formula C15H14ClN3O6S and a molecular weight of 399.81 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID24980796
Molecular FormulaC15H14ClN3O6S
Molecular Weight399.81 g/mol
Exact Mass399.03
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O6S/c1-9-8-26-15(22)18(9)5-4-14(21)25-7-13(20)17-11-6-10(16)2-3-12(11)19(23)24/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)
InChIKeyVXKNCLDOJQUGNT-UHFFFAOYSA-N
XLogP2.35
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 24980796) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is VXKNCLDOJQUGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O6S/c1-9-8-26-15(22)18(9)5-4-14(21)25-7-13(20)17-11-6-10(16)2-3-12(11)19(23)24/h2-3,6,8H,4-5,7H2,1H3,(H,17,20).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 399.81 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 24980796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).