[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C16H15N3O5S — CID 55488272

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H15N3O5S/c1-10(24-15(20)8-5-13-9-25-11(2)17-13)16(21)18-12-3-6-14(7-4-12)19(22)23/h3-10H,1-2H3,(H,18,21)/b8-5+
InChIKeyYQCRGVBCAHMZPC-VMPITWQZSA-N
MW361.38 g/mol
LogP2.94
Rot. Bonds6

About [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 55488272) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID55488272
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H15N3O5S/c1-10(24-15(20)8-5-13-9-25-11(2)17-13)16(21)18-12-3-6-14(7-4-12)19(22)23/h3-10H,1-2H3,(H,18,21)/b8-5+
InChIKeyYQCRGVBCAHMZPC-VMPITWQZSA-N
XLogP2.94
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42973859
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852676
2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 103598020
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55386255
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584808
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 55488272) is [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is YQCRGVBCAHMZPC-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-10(24-15(20)8-5-13-9-25-11(2)17-13)16(21)18-12-3-6-14(7-4-12)19(22)23/h3-10H,1-2H3,(H,18,21)/b8-5+.
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 361.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55488272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).