2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate

C28H30N6O3S — CID 145123664

About 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate

2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate (PubChem CID 145123664) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate
• PubChem CID: 145123664
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccc2nc(/N=N/C(=C)/C=C\C(=C)/N=N/c3ccc(N(CC)CC)cc3)sc2c1
• InChI: InChI=1S/C28H30N6O3S/c1-6-27(35)37-18-17-36-24-15-16-25-26(19-24)38-28(29-25)33-31-21(5)10-9-20(4)30-32-22-11-13-23(14-12-22)34(7-2)8-3/h6,9-16,19H,1,4-5,7-8,17-18H2,2-3H3/b10-9-,32-30+,33-31+
• InChIKey: MMPUTPILZRVGEU-QWNPSNFWSA-N
• XLogP: 7.70
• TPSA: 101.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate?

The IUPAC name of 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate (CID 145123664) is 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc2nc(/N=N/C(=C)/C=C\C(=C)/N=N/c3ccc(N(CC)CC)cc3)sc2c1.

What is the InChIKey of 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate?

The InChIKey is MMPUTPILZRVGEU-QWNPSNFWSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-6-27(35)37-18-17-36-24-15-16-25-26(19-24)38-28(29-25)33-31-21(5)10-9-20(4)30-32-22-11-13-23(14-12-22)34(7-2)8-3/h6,9-16,19H,1,4-5,7-8,17-18H2,2-3H3/b10-9-,32-30+,33-31+.

What are the key properties of 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate?

2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate has a molecular weight of 530.65 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate is sourced from PubChem (CID 145123664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).