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

C16H13BrN4S2 — CID 6906764

IUPAC(E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccccn1
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-ZOKUVJBRSA-N
MW405.35 g/mol
LogP4.40
Rot. Bonds5

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

(E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6906764) has the molecular formula C16H13BrN4S2 and a molecular weight of 405.35 g/mol. Its IUPAC name is (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID6906764
Molecular FormulaC16H13BrN4S2
Molecular Weight405.35 g/mol
Exact Mass403.98
IUPAC Name(E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccccn1
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-ZOKUVJBRSA-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 (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine (CID 6906764) is (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccccn1.
What is the InChIKey of (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is NOSIIBSCRXXRHQ-ZOKUVJBRSA-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 (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-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 (E)-4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6906764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).