2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium

C23H24N3O3S+ — CID 7510838

IUPAC2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C23H23N3O3S/c1-14-11-15(2)20-19(12-14)30-23(24-20)26(10-9-25(3)4)21(27)17-13-16-7-5-6-8-18(16)29-22(17)28/h5-8,11-13H,9-10H2,1-4H3/p+1
InChIKeyFGXSGWIQCSVONG-UHFFFAOYSA-O
MW422.53 g/mol
LogP2.81
Rot. Bonds5

About 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium (PubChem CID 7510838) has the molecular formula C23H24N3O3S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
PubChem CID7510838
Molecular FormulaC23H24N3O3S+
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C23H23N3O3S/c1-14-11-15(2)20-19(12-14)30-23(24-20)26(10-9-25(3)4)21(27)17-13-16-7-5-6-8-18(16)29-22(17)28/h5-8,11-13H,9-10H2,1-4H3/p+1
InChIKeyFGXSGWIQCSVONG-UHFFFAOYSA-O
XLogP2.81
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
CID 7507254
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510796
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510848
2-[acetyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510786
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
CID 29137456
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 18563721
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 18563897
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580358
2-[[4-(diethylamino)benzoyl]-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7489852
N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 41110640

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium (CID 7510838) is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium is Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium?
The InChIKey is FGXSGWIQCSVONG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O3S/c1-14-11-15(2)20-19(12-14)30-23(24-20)26(10-9-25(3)4)21(27)17-13-16-7-5-6-8-18(16)29-22(17)28/h5-8,11-13H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium?
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium has a molecular weight of 422.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).