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

C17H14BrN3S2 — CID 2388399

IUPAC4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1cccs1
InChIInChI=1S/C17H14BrN3S2/c1-2-8-19-17-21(20-11-15-7-4-9-22-15)16(12-23-17)13-5-3-6-14(18)10-13/h2-7,9-12H,1,8H2/b19-17-,20-11?
InChIKeySYLMNIJZPNGWTA-JJBJCRQGSA-N
MW404.36 g/mol
LogP5.01
Rot. Bonds5

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

4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 2388399) has the molecular formula C17H14BrN3S2 and a molecular weight of 404.36 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID2388399
Molecular FormulaC17H14BrN3S2
Molecular Weight404.36 g/mol
Exact Mass402.98
IUPAC Name4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1cccs1
InChIInChI=1S/C17H14BrN3S2/c1-2-8-19-17-21(20-11-15-7-4-9-22-15)16(12-23-17)13-5-3-6-14(18)10-13/h2-7,9-12H,1,8H2/b19-17-,20-11?
InChIKeySYLMNIJZPNGWTA-JJBJCRQGSA-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

(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)-N-methyl-4-phenyl-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6903342
(E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6906386
4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2400661
4-(2-fluorophenyl)-N-methyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2473729
4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2495006
3-[(2-bromophenyl)methylideneamino]-4-(5-bromothiophen-2-yl)-N-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 3888069
4-(2-fluorophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 5090393
(Z)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 5682127
(Z)-4-(2-fluorophenyl)-N-methyl-3-[(Z)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 5689191
(Z)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 5690689
(Z)-3-[(Z)-(2-bromophenyl)methylideneamino]-4-(5-bromothiophen-2-yl)-N-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 5947759

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine (CID 2388399) is 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cccc(Br)c2)n1N=Cc1cccs1.
What is the InChIKey of 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is SYLMNIJZPNGWTA-JJBJCRQGSA-N. The full InChI is InChI=1S/C17H14BrN3S2/c1-2-8-19-17-21(20-11-15-7-4-9-22-15)16(12-23-17)13-5-3-6-14(18)10-13/h2-7,9-12H,1,8H2/b19-17-,20-11?.
What are the key properties of 4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine?
4-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-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-(3-bromophenyl)-N-prop-2-enyl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 2388399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).