[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C18H14ClN3O5S — CID 23829287

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O5S/c19-12-6-5-11(9-14(12)22(25)26)20-16(23)10-27-18(24)8-7-17-21-13-3-1-2-4-15(13)28-17/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyIXXWPJDCIZARSY-UHFFFAOYSA-N
MW419.85 g/mol
LogP3.97
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 23829287) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID23829287
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O5S/c19-12-6-5-11(9-14(12)22(25)26)20-16(23)10-27-18(24)8-7-17-21-13-3-1-2-4-15(13)28-17/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyIXXWPJDCIZARSY-UHFFFAOYSA-N
XLogP3.97
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 46428179
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate
CID 29486112
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 27161149
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 23829287) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is IXXWPJDCIZARSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c19-12-6-5-11(9-14(12)22(25)26)20-16(23)10-27-18(24)8-7-17-21-13-3-1-2-4-15(13)28-17/h1-6,9H,7-8,10H2,(H,20,23).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 419.85 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 23829287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).