2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate

C30H35N3O4S2 — CID 171502572

About 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate

2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 171502572) has the molecular formula C30H35N3O4S2 and a molecular weight of 565.76 g/mol. Its IUPAC name is 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 171502572
• Molecular Formula: C30H35N3O4S2
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.21
• IUPAC Name: 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCN(CCCC)Sc1ccc2nc(-c3cc4ccc(N(CC)CC)cc4oc3=O)sc2c1
• InChI: InChI=1S/C30H35N3O4S2/c1-6-9-14-33(15-16-36-29(34)20(4)5)39-23-12-13-25-27(19-23)38-28(31-25)24-17-21-10-11-22(32(7-2)8-3)18-26(21)37-30(24)35/h10-13,17-19H,4,6-9,14-16H2,1-3,5H3
• InChIKey: ORRWFQUPVPWTMS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 75.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate (CID 171502572) is 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCCC)Sc1ccc2nc(-c3cc4ccc(N(CC)CC)cc4oc3=O)sc2c1.

What is the InChIKey of 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is ORRWFQUPVPWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S2/c1-6-9-14-33(15-16-36-29(34)20(4)5)39-23-12-13-25-27(19-23)38-28(31-25)24-17-21-10-11-22(32(7-2)8-3)18-26(21)37-30(24)35/h10-13,17-19H,4,6-9,14-16H2,1-3,5H3.

What are the key properties of 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate?

2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 565.76 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 171502572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).