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

C17H14BrN3S2 — CID 23935911

IUPAC4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2Br)n1N=Cc1ccsc1
InChIInChI=1S/C17H14BrN3S2/c1-2-8-19-17-21(20-10-13-7-9-22-11-13)16(12-23-17)14-5-3-4-6-15(14)18/h2-7,9-12H,1,8H2/b19-17-,20-10?
InChIKeyGSCXYXBGCOQITK-FCJVRLCASA-N
MW404.36 g/mol
LogP5.01
Rot. Bonds5

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

4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23935911) has the molecular formula C17H14BrN3S2 and a molecular weight of 404.36 g/mol. Its IUPAC name is 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID23935911
Molecular FormulaC17H14BrN3S2
Molecular Weight404.36 g/mol
Exact Mass402.98
IUPAC Name4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2Br)n1N=Cc1ccsc1
InChIInChI=1S/C17H14BrN3S2/c1-2-8-19-17-21(20-10-13-7-9-22-11-13)16(12-23-17)14-5-3-4-6-15(14)18/h2-7,9-12H,1,8H2/b19-17-,20-10?
InChIKeyGSCXYXBGCOQITK-FCJVRLCASA-N
XLogP5.01
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.36
LogP ≤ 55.01
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

3-(benzylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23911393
4-(3,4-dimethylphenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23852781
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-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23769321
4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23824278
4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23878562
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6905400
3-[(2-chlorophenyl)methylideneamino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23934393
4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2496340
4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2495006
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (CID 23935911) is 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccccc2Br)n1N=Cc1ccsc1.
What is the InChIKey of 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is GSCXYXBGCOQITK-FCJVRLCASA-N. The full InChI is InChI=1S/C17H14BrN3S2/c1-2-8-19-17-21(20-10-13-7-9-22-11-13)16(12-23-17)14-5-3-4-6-15(14)18/h2-7,9-12H,1,8H2/b19-17-,20-10?.
What are the key properties of 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 404.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23935911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).