N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H18BrN3O3S — CID 1042549

About N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1042549) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 1042549
• Molecular Formula: C21H18BrN3O3S
• Molecular Weight: 472.36 g/mol
• Exact Mass: 471.03
• IUPAC Name: N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: C=CCn1c(-c2cccc(Br)c2)csc1=NNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18BrN3O3S/c1-2-8-25-17(14-4-3-5-16(22)11-14)13-29-21(25)24-23-20(26)15-6-7-18-19(12-15)28-10-9-27-18/h2-7,11-13H,1,8-10H2,(H,23,26)
• InChIKey: ZLTSVRKODURSER-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.36
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1042549) is N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C=CCn1c(-c2cccc(Br)c2)csc1=NNC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is ZLTSVRKODURSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-2-8-25-17(14-4-3-5-16(22)11-14)13-29-21(25)24-23-20(26)15-6-7-18-19(12-15)28-10-9-27-18/h2-7,11-13H,1,8-10H2,(H,23,26).

What are the key properties of N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 472.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1042549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).