methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate

C21H17N3O5S — CID 26212430

IUPACmethyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
SMILESC=CCN(C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H17N3O5S/c1-3-9-23(21-22-18(13-30-21)14-7-5-4-6-8-14)19(25)15-10-16(20(26)29-2)12-17(11-15)24(27)28/h3-8,10-13H,1,9H2,2H3
InChIKeyLDQUPBUMTYDZST-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.34
Rot. Bonds7

About methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate

methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate (PubChem CID 26212430) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
PubChem CID26212430
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Namemethyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
SMILESC=CCN(C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H17N3O5S/c1-3-9-23(21-22-18(13-30-21)14-7-5-4-6-8-14)19(25)15-10-16(20(26)29-2)12-17(11-15)24(27)28/h3-8,10-13H,1,9H2,2H3
InChIKeyLDQUPBUMTYDZST-UHFFFAOYSA-N
XLogP4.34
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate (CID 26212430) is methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate is C=CCN(C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate?
The InChIKey is LDQUPBUMTYDZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-3-9-23(21-22-18(13-30-21)14-7-5-4-6-8-14)19(25)15-10-16(20(26)29-2)12-17(11-15)24(27)28/h3-8,10-13H,1,9H2,2H3.
What are the key properties of methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate?
methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate has a molecular weight of 423.45 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate is sourced from PubChem (CID 26212430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).