4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C22H22BrN3O3S — CID 23795570

IUPAC4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C22H22BrN3O3S/c1-5-9-24-22-26(19(14-30-22)15-7-6-8-16(23)10-15)25-13-18-20(28-3)11-17(27-2)12-21(18)29-4/h5-8,10-14H,1,9H2,2-4H3/b24-22-,25-13?
InChIKeyKIMRJIPXZXCTPP-ZJDDHNLJSA-N
MW488.41 g/mol
LogP4.97
Rot. Bonds8

About 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23795570) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23795570
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C22H22BrN3O3S/c1-5-9-24-22-26(19(14-30-22)15-7-6-8-16(23)10-15)25-13-18-20(28-3)11-17(27-2)12-21(18)29-4/h5-8,10-14H,1,9H2,2-4H3/b24-22-,25-13?
InChIKeyKIMRJIPXZXCTPP-ZJDDHNLJSA-N
XLogP4.97
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23769321
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
2-bromo-4-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135606211
(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6905418
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347
(Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
CID 6056191
4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2436403
(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-bromophenyl)-N-ethyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23993224
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 135778600
(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6901121

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 23795570) is 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is KIMRJIPXZXCTPP-ZJDDHNLJSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-5-9-24-22-26(19(14-30-22)15-7-6-8-16(23)10-15)25-13-18-20(28-3)11-17(27-2)12-21(18)29-4/h5-8,10-14H,1,9H2,2-4H3/b24-22-,25-13?.
What are the key properties of 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 488.41 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23795570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).