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

C19H17BrN2OS — CID 1132255

IUPACN-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2OS/c1-3-12-22-18(14-4-10-17(23-2)11-5-14)13-24-19(22)21-16-8-6-15(20)7-9-16/h3-11,13H,1,12H2,2H3/b21-19-
InChIKeyKZQNNFKNZUFTJA-VZCXRCSSSA-N
MW401.33 g/mol
LogP5.41
Rot. Bonds5

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

N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 1132255) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID1132255
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC NameN-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2OS/c1-3-12-22-18(14-4-10-17(23-2)11-5-14)13-24-19(22)21-16-8-6-15(20)7-9-16/h3-11,13H,1,12H2,2H3/b21-19-
InChIKeyKZQNNFKNZUFTJA-VZCXRCSSSA-N
XLogP5.41
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (CID 1132255) is N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is KZQNNFKNZUFTJA-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c1-3-12-22-18(14-4-10-17(23-2)11-5-14)13-24-19(22)21-16-8-6-15(20)7-9-16/h3-11,13H,1,12H2,2H3/b21-19-.
What are the key properties of N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 401.33 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 1132255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).