(Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine

C20H18BrN3S — CID 177459324

IUPAC(Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine
SMILESBrc1ccc(-c2cs/c(=N\N=C3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H18BrN3S/c21-16-12-10-15(11-13-16)19-14-25-20(23-22-17-6-4-5-7-17)24(19)18-8-2-1-3-9-18/h1-3,8-14H,4-7H2/b23-20-
InChIKeyCVSRGAAQJVSNMT-ATJXCDBQSA-N
MW412.36 g/mol
LogP5.80
Rot. Bonds3

About (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine

(Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine (PubChem CID 177459324) has the molecular formula C20H18BrN3S and a molecular weight of 412.36 g/mol. Its IUPAC name is (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine
PubChem CID177459324
Molecular FormulaC20H18BrN3S
Molecular Weight412.36 g/mol
Exact Mass411.04
IUPAC Name(Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine
SMILESBrc1ccc(-c2cs/c(=N\N=C3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H18BrN3S/c21-16-12-10-15(11-13-16)19-14-25-20(23-22-17-6-4-5-7-17)24(19)18-8-2-1-3-9-18/h1-3,8-14H,4-7H2/b23-20-
InChIKeyCVSRGAAQJVSNMT-ATJXCDBQSA-N
XLogP5.80
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine?
The IUPAC name of (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine (CID 177459324) is (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine is Brc1ccc(-c2cs/c(=N\N=C3CCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine?
The InChIKey is CVSRGAAQJVSNMT-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18BrN3S/c21-16-12-10-15(11-13-16)19-14-25-20(23-22-17-6-4-5-7-17)24(19)18-8-2-1-3-9-18/h1-3,8-14H,4-7H2/b23-20-.
What are the key properties of (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine?
(Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine has a molecular weight of 412.36 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-bromophenyl)-N-(cyclopentylideneamino)-3-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 177459324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).