(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C19H12ClN3O5S — CID 16547036

IUPAC(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H12ClN3O5S/c20-13-4-1-11(7-15(13)23(25)26)2-6-18(24)22-19-21-14(9-29-19)12-3-5-16-17(8-12)28-10-27-16/h1-9H,10H2,(H,21,22,24)/b6-2+
InChIKeyCHSDIPNIEPUGSG-QHHAFSJGSA-N
MW429.84 g/mol
LogP4.75
Rot. Bonds5

About (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 16547036) has the molecular formula C19H12ClN3O5S and a molecular weight of 429.84 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
PubChem CID16547036
Molecular FormulaC19H12ClN3O5S
Molecular Weight429.84 g/mol
Exact Mass429.02
IUPAC Name(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H12ClN3O5S/c20-13-4-1-11(7-15(13)23(25)26)2-6-18(24)22-19-21-14(9-29-19)12-3-5-16-17(8-12)28-10-27-16/h1-9H,10H2,(H,21,22,24)/b6-2+
InChIKeyCHSDIPNIEPUGSG-QHHAFSJGSA-N
XLogP4.75
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 54.75
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'}

Analyze (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide 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

3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3521087
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 39072180
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7915478
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 2329434
(E)-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16959470
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3710976
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-nitrophenyl)prop-2-enamide
CID 19168176
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-chloro-5-nitrophenyl)prop-2-enamide
CID 873639

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 16547036) is (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The InChIKey is CHSDIPNIEPUGSG-QHHAFSJGSA-N. The full InChI is InChI=1S/C19H12ClN3O5S/c20-13-4-1-11(7-15(13)23(25)26)2-6-18(24)22-19-21-14(9-29-19)12-3-5-16-17(8-12)28-10-27-16/h1-9H,10H2,(H,21,22,24)/b6-2+.
What are the key properties of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 429.84 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 16547036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).