N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

C25H21Cl2N3O3S — CID 44923968

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (PubChem CID 44923968) has the molecular formula C25H21Cl2N3O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• PubChem CID: 44923968
• Molecular Formula: C25H21Cl2N3O3S
• Molecular Weight: 514.43 g/mol
• Exact Mass: 513.07
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(Cl)cccc2s1.Cl
• InChI: InChI=1S/C25H20ClN3O3S.ClH/c1-28(2)12-13-29(25-27-22-19(26)8-5-9-21(22)33-25)23(30)18-14-17-16-7-4-3-6-15(16)10-11-20(17)32-24(18)31;/h3-11,14H,12-13H2,1-2H3;1H
• InChIKey: NKBFWDBXCPPOKU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 66.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	5.84
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-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (CID 44923968) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(Cl)cccc2s1.Cl.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The InChIKey is NKBFWDBXCPPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S.ClH/c1-28(2)12-13-29(25-27-22-19(26)8-5-9-21(22)33-25)23(30)18-14-17-16-7-4-3-6-15(16)10-11-20(17)32-24(18)31;/h3-11,14H,12-13H2,1-2H3;1H.

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride has a molecular weight of 514.43 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44923968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).