[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate

C19H14ClN3O5S — CID 4779939

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14ClN3O5S/c1-11(28-18(25)14-9-13(20)7-8-16(14)23(26)27)17(24)22-19-21-15(10-29-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22,24)
InChIKeyDYIHZDKIJDWWRE-UHFFFAOYSA-N
MW431.86 g/mol
LogP4.56
Rot. Bonds6

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate (PubChem CID 4779939) has the molecular formula C19H14ClN3O5S and a molecular weight of 431.86 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate
PubChem CID4779939
Molecular FormulaC19H14ClN3O5S
Molecular Weight431.86 g/mol
Exact Mass431.03
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14ClN3O5S/c1-11(28-18(25)14-9-13(20)7-8-16(14)23(26)27)17(24)22-19-21-15(10-29-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22,24)
InChIKeyDYIHZDKIJDWWRE-UHFFFAOYSA-N
XLogP4.56
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.56
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'}

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Related Compounds

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
CID 16796710
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759589
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 42965380
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 3883762
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509239
2-(2,4-dichlorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2917163
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602552
2-(4-chloro-2-methylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4192388
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate (CID 4779939) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate is CC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate?
The InChIKey is DYIHZDKIJDWWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O5S/c1-11(28-18(25)14-9-13(20)7-8-16(14)23(26)27)17(24)22-19-21-15(10-29-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22,24).
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate has a molecular weight of 431.86 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 4779939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).