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

C18H15BrN4S — CID 23769321

IUPAC4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1ccncc1
InChIInChI=1S/C18H15BrN4S/c1-2-8-21-18-23(22-12-14-6-9-20-10-7-14)17(13-24-18)15-4-3-5-16(19)11-15/h2-7,9-13H,1,8H2/b21-18-,22-12?
InChIKeyDYEZAHPHBGRQFO-MNFQSDTJSA-N
MW399.32 g/mol
LogP4.34
Rot. Bonds5

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

4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23769321) has the molecular formula C18H15BrN4S and a molecular weight of 399.32 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID23769321
Molecular FormulaC18H15BrN4S
Molecular Weight399.32 g/mol
Exact Mass398.02
IUPAC Name4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1ccncc1
InChIInChI=1S/C18H15BrN4S/c1-2-8-21-18-23(22-12-14-6-9-20-10-7-14)17(13-24-18)15-4-3-5-16(19)11-15/h2-7,9-13H,1,8H2/b21-18-,22-12?
InChIKeyDYEZAHPHBGRQFO-MNFQSDTJSA-N
XLogP4.34
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromophenyl)-N-ethyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23993224
4-(3,4-dichlorophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23882854
4-naphthalen-1-yl-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23823524
4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23795570
(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6901121
4-(3-chlorophenyl)-3-[(3,4-difluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23876645
(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6906027
4-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23909173
4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23935911
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23963868

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine (CID 23769321) is 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1ccncc1.
What is the InChIKey of 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is DYEZAHPHBGRQFO-MNFQSDTJSA-N. The full InChI is InChI=1S/C18H15BrN4S/c1-2-8-21-18-23(22-12-14-6-9-20-10-7-14)17(13-24-18)15-4-3-5-16(19)11-15/h2-7,9-13H,1,8H2/b21-18-,22-12?.
What are the key properties of 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 399.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23769321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).