[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate

C19H13N3O5S — CID 75579348

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C19H13N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26/h1-12H,(H,20,21,24)
InChIKeyFUVRQMMJPYAOQW-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.92
Rot. Bonds6

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 75579348) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate
PubChem CID75579348
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C19H13N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26/h1-12H,(H,20,21,24)
InChIKeyFUVRQMMJPYAOQW-UHFFFAOYSA-N
XLogP3.92
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate (CID 75579348) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is FUVRQMMJPYAOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26/h1-12H,(H,20,21,24).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 395.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 75579348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).