N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride

C23H24ClN3O5S — CID 44924820

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)nc12.Cl
InChIInChI=1S/C23H23N3O5S.ClH/c1-25(2)11-12-26(21(27)15-13-14-7-5-6-8-16(14)31-22(15)28)23-24-19-17(29-3)9-10-18(30-4)20(19)32-23;/h5-10,13H,11-12H2,1-4H3;1H
InChIKeyIKWPWOSNFGOVBA-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.05
Rot. Bonds7

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride (PubChem CID 44924820) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride
PubChem CID44924820
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)nc12.Cl
InChIInChI=1S/C23H23N3O5S.ClH/c1-25(2)11-12-26(21(27)15-13-14-7-5-6-8-16(14)31-22(15)28)23-24-19-17(29-3)9-10-18(30-4)20(19)32-23;/h5-10,13H,11-12H2,1-4H3;1H
InChIKeyIKWPWOSNFGOVBA-UHFFFAOYSA-N
XLogP4.05
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 41346632
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
CID 44924729
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride
CID 44936504
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 44924846
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 18563721
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 41348487
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 43961174
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7511079
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 43960304
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43962340
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride (CID 44924820) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride is COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)nc12.Cl.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride?
The InChIKey is IKWPWOSNFGOVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S.ClH/c1-25(2)11-12-26(21(27)15-13-14-7-5-6-8-16(14)31-22(15)28)23-24-19-17(29-3)9-10-18(30-4)20(19)32-23;/h5-10,13H,11-12H2,1-4H3;1H.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride has a molecular weight of 489.98 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 44924820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).