3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

C23H18BrN3O4S — CID 90484802

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17N3O4S.BrH/c27-26(28)19-9-7-17(8-10-19)20-14-31-23(24-18-4-2-1-3-5-18)25(20)13-16-6-11-21-22(12-16)30-15-29-21;/h1-12,14H,13,15H2;1H/b24-23-;
InChIKeyKVIDTHAZHWICAL-DCXSSQDFSA-N
MW512.39 g/mol
LogP5.71
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484802) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484802
Molecular FormulaC23H18BrN3O4S
Molecular Weight512.39 g/mol
Exact Mass511.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17N3O4S.BrH/c27-26(28)19-9-7-17(8-10-19)20-14-31-23(24-18-4-2-1-3-5-18)25(20)13-16-6-11-21-22(12-16)30-15-29-21;/h1-12,14H,13,15H2;1H/b24-23-;
InChIKeyKVIDTHAZHWICAL-DCXSSQDFSA-N
XLogP5.71
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 90484802) is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is KVIDTHAZHWICAL-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H17N3O4S.BrH/c27-26(28)19-9-7-17(8-10-19)20-14-31-23(24-18-4-2-1-3-5-18)25(20)13-16-6-11-21-22(12-16)30-15-29-21;/h1-12,14H,13,15H2;1H/b24-23-;.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 512.39 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).