4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine

C16H13BrN4S2 — CID 2496340

IUPAC4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccccn1
InChIInChI=1S/C16H13BrN4S2/c1-2-8-19-16-21(20-10-12-5-3-4-9-18-12)13(11-22-16)14-6-7-15(17)23-14/h2-7,9-11H,1,8H2/b19-16-,20-10?
InChIKeyNOSIIBSCRXXRHQ-ZDPFTQJASA-N
MW405.35 g/mol
LogP4.40
Rot. Bonds5

About 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine

4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 2496340) has the molecular formula C16H13BrN4S2 and a molecular weight of 405.35 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID2496340
Molecular FormulaC16H13BrN4S2
Molecular Weight405.35 g/mol
Exact Mass403.98
IUPAC Name4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccccn1
InChIInChI=1S/C16H13BrN4S2/c1-2-8-19-16-21(20-10-12-5-3-4-9-18-12)13(11-22-16)14-6-7-15(17)23-14/h2-7,9-11H,1,8H2/b19-16-,20-10?
InChIKeyNOSIIBSCRXXRHQ-ZDPFTQJASA-N
XLogP4.40
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine (CID 2496340) is 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccccn1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is NOSIIBSCRXXRHQ-ZDPFTQJASA-N. The full InChI is InChI=1S/C16H13BrN4S2/c1-2-8-19-16-21(20-10-12-5-3-4-9-18-12)13(11-22-16)14-6-7-15(17)23-14/h2-7,9-11H,1,8H2/b19-16-,20-10?.
What are the key properties of 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine?
4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 405.35 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 2496340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).