N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

C22H22ClN3O3S — CID 18563721

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.Cl
InChIInChI=1S/C22H21N3O3S.ClH/c1-14-8-9-17-19(12-14)29-22(23-17)25(11-10-24(2)3)20(26)16-13-15-6-4-5-7-18(15)28-21(16)27;/h4-9,12-13H,10-11H2,1-3H3;1H
InChIKeyQXPCISSZUKVNSO-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.34
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (PubChem CID 18563721) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
PubChem CID18563721
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.Cl
InChIInChI=1S/C22H21N3O3S.ClH/c1-14-8-9-17-19(12-14)29-22(23-17)25(11-10-24(2)3)20(26)16-13-15-6-4-5-7-18(15)28-21(16)27;/h4-9,12-13H,10-11H2,1-3H3;1H
InChIKeyQXPCISSZUKVNSO-UHFFFAOYSA-N
XLogP4.34
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 18563897
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
CID 7507254
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
CID 44929600
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride
CID 44924820
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
CID 44928682
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44929614
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871
N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927871
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
CID 44929835

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride (CID 18563721) is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is Cc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
The InChIKey is QXPCISSZUKVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S.ClH/c1-14-8-9-17-19(12-14)29-22(23-17)25(11-10-24(2)3)20(26)16-13-15-6-4-5-7-18(15)28-21(16)27;/h4-9,12-13H,10-11H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride has a molecular weight of 443.96 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 18563721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).