(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

C22H16BrN3OS — CID 108857240

IUPAC(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Br)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H16BrN3OS/c23-18-10-4-5-11-19(18)25-15-16(14-24)22(27)26-20-12-6-7-13-21(20)28-17-8-2-1-3-9-17/h1-13,15,25H,(H,26,27)/b16-15-
InChIKeyNSGAJNFZMRLALZ-NXVVXOECSA-N
MW450.36 g/mol
LogP6.06
Rot. Bonds6

About (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857240) has the molecular formula C22H16BrN3OS and a molecular weight of 450.36 g/mol. Its IUPAC name is (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857240
Molecular FormulaC22H16BrN3OS
Molecular Weight450.36 g/mol
Exact Mass449.02
IUPAC Name(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Br)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H16BrN3OS/c23-18-10-4-5-11-19(18)25-15-16(14-24)22(27)26-20-12-6-7-13-21(20)28-17-8-2-1-3-9-17/h1-13,15,25H,(H,26,27)/b16-15-
InChIKeyNSGAJNFZMRLALZ-NXVVXOECSA-N
XLogP6.06
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108857108
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857240) is (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is N#C/C(=C/Nc1ccccc1Br)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is NSGAJNFZMRLALZ-NXVVXOECSA-N. The full InChI is InChI=1S/C22H16BrN3OS/c23-18-10-4-5-11-19(18)25-15-16(14-24)22(27)26-20-12-6-7-13-21(20)28-17-8-2-1-3-9-17/h1-13,15,25H,(H,26,27)/b16-15-.
What are the key properties of (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 450.36 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).