N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide

C20H13Cl2N3O4S — CID 45068955

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1nccs1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2N3O4S/c21-12-2-3-13(14(22)9-12)18(26)24-15(19(27)25-20-23-5-6-30-20)7-11-1-4-16-17(8-11)29-10-28-16/h1-9H,10H2,(H,24,26)(H,23,25,27)/b15-7-
InChIKeyGWJBFGVUSWLTKJ-CHHVJCJISA-N
MW462.31 g/mol
LogP4.59
Rot. Bonds5

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide (PubChem CID 45068955) has the molecular formula C20H13Cl2N3O4S and a molecular weight of 462.31 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide
PubChem CID45068955
Molecular FormulaC20H13Cl2N3O4S
Molecular Weight462.31 g/mol
Exact Mass461.00
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1nccs1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2N3O4S/c21-12-2-3-13(14(22)9-12)18(26)24-15(19(27)25-20-23-5-6-30-20)7-11-1-4-16-17(8-11)29-10-28-16/h1-9H,10H2,(H,24,26)(H,23,25,27)/b15-7-
InChIKeyGWJBFGVUSWLTKJ-CHHVJCJISA-N
XLogP4.59
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
3-bromo-N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
CID 25424767
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
CID 6617678
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
2,4-dichloro-N-[(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 27396130
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9211056
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide (CID 45068955) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide is O=C(Nc1nccs1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide?
The InChIKey is GWJBFGVUSWLTKJ-CHHVJCJISA-N. The full InChI is InChI=1S/C20H13Cl2N3O4S/c21-12-2-3-13(14(22)9-12)18(26)24-15(19(27)25-20-23-5-6-30-20)7-11-1-4-16-17(8-11)29-10-28-16/h1-9H,10H2,(H,24,26)(H,23,25,27)/b15-7-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide has a molecular weight of 462.31 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 45068955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).