N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

C29H29N3O4S — CID 43960304

About N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 43960304) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 43960304
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(OC)ccc(C)c2s1
• InChI: InChI=1S/C29H29N3O4S/c1-5-31(6-2)15-16-32(29-30-25-24(35-4)13-11-18(3)26(25)37-29)27(33)22-17-21-20-10-8-7-9-19(20)12-14-23(21)36-28(22)34/h7-14,17H,5-6,15-16H2,1-4H3
• InChIKey: DJEWONGMIXETJF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 75.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 43960304) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is CCN(CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(OC)ccc(C)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is DJEWONGMIXETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-5-31(6-2)15-16-32(29-30-25-24(35-4)13-11-18(3)26(25)37-29)27(33)22-17-21-20-10-8-7-9-19(20)12-14-23(21)36-28(22)34/h7-14,17H,5-6,15-16H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43960304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).