4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

C18H13BrF3N3S2 — CID 2495006

IUPAC4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3N3S2/c1-2-8-23-17-25(14(11-26-17)15-6-7-16(19)27-15)24-10-12-4-3-5-13(9-12)18(20,21)22/h2-7,9-11H,1,8H2/b23-17-,24-10?
InChIKeyVRCFZFRSNLJNPG-TYOFJABNSA-N
MW472.36 g/mol
LogP6.03
Rot. Bonds5

About 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2495006) has the molecular formula C18H13BrF3N3S2 and a molecular weight of 472.36 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
PubChem CID2495006
Molecular FormulaC18H13BrF3N3S2
Molecular Weight472.36 g/mol
Exact Mass470.97
IUPAC Name4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3N3S2/c1-2-8-23-17-25(14(11-26-17)15-6-7-16(19)27-15)24-10-12-4-3-5-13(9-12)18(20,21)22/h2-7,9-11H,1,8H2/b23-17-,24-10?
InChIKeyVRCFZFRSNLJNPG-TYOFJABNSA-N
XLogP6.03
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 56.03
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)-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
N-benzyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2388408
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
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)-N-benzyl-4-thiophen-2-yl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 5680034
(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-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 2495006) is 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is VRCFZFRSNLJNPG-TYOFJABNSA-N. The full InChI is InChI=1S/C18H13BrF3N3S2/c1-2-8-23-17-25(14(11-26-17)15-6-7-16(19)27-15)24-10-12-4-3-5-13(9-12)18(20,21)22/h2-7,9-11H,1,8H2/b23-17-,24-10?.
What are the key properties of 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 472.36 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2495006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).