4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine

C21H18BrN3S — CID 4580531

IUPAC4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(Br)cc2)csc1=NN=CC=Cc1ccccc1
InChIInChI=1S/C21H18BrN3S/c1-2-15-25-20(18-10-12-19(22)13-11-18)16-26-21(25)24-23-14-6-9-17-7-4-3-5-8-17/h2-14,16H,1,15H2
InChIKeyJTIVNXQUASPVCN-UHFFFAOYSA-N
MW424.37 g/mol
LogP5.76
Rot. Bonds6

About 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine

4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 4580531) has the molecular formula C21H18BrN3S and a molecular weight of 424.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID4580531
Molecular FormulaC21H18BrN3S
Molecular Weight424.37 g/mol
Exact Mass423.04
IUPAC Name4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(Br)cc2)csc1=NN=CC=Cc1ccccc1
InChIInChI=1S/C21H18BrN3S/c1-2-15-25-20(18-10-12-19(22)13-11-18)16-26-21(25)24-23-14-6-9-17-7-4-3-5-8-17/h2-14,16H,1,15H2
InChIKeyJTIVNXQUASPVCN-UHFFFAOYSA-N
XLogP5.76
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5236972
(E)-4-(4-bromophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675461
(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 90675473
N-{4-(4-bromophenyl)-3-[3-(dimethylamino) propyl]thiazol-2(3H)-ylidene}aniline
CID 396126
4-(4-bromophenyl)-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2340472
4-(4-bromophenyl)-3-[(3-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2389401
3-[(4-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 2436540
(E)-4-(4-bromophenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 6901187
(E)-4-(4-bromophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 6903773
(E)-3-[(E)-(4-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 6905570
2-(3-Methyl-1,2-diazabut-2-enylidene)-4-phenyl-3-benzyl-1,3-thiazoline
CID 5533457
4-(4-Bromophenyl)-3-ethyl-2-(phenylazamethylene)-1,3-thiazoline
CID 1528674

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine (CID 4580531) is 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(Br)cc2)csc1=NN=CC=Cc1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is JTIVNXQUASPVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3S/c1-2-15-25-20(18-10-12-19(22)13-11-18)16-26-21(25)24-23-14-6-9-17-7-4-3-5-8-17/h2-14,16H,1,15H2.
What are the key properties of 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine?
4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 424.37 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(cinnamylideneamino)-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4580531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).