N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

C29H29N3O3S — CID 43960122

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 43960122) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 43960122
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(C)c(C)ccc2s1
• InChI: InChI=1S/C29H29N3O3S/c1-5-31(6-2)15-16-32(29-30-26-19(4)18(3)11-14-25(26)36-29)27(33)23-17-22-21-10-8-7-9-20(21)12-13-24(22)35-28(23)34/h7-14,17H,5-6,15-16H2,1-4H3
• InChIKey: AZUOOZQAFZJRFC-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 66.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 43960122) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is CCN(CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(C)c(C)ccc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is AZUOOZQAFZJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-5-31(6-2)15-16-32(29-30-26-19(4)18(3)11-14-25(26)36-29)27(33)23-17-22-21-10-8-7-9-20(21)12-13-24(22)35-28(23)34/h7-14,17H,5-6,15-16H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43960122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).