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

C22H22N3O3S+ — CID 7507254

IUPACdimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C22H21N3O3S/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/p+1
InChIKeyHMMNUSBKBPBSJG-UHFFFAOYSA-O
MW408.50 g/mol
LogP2.50
Rot. Bonds5

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

dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium (PubChem CID 7507254) has the molecular formula C22H22N3O3S+ and a molecular weight of 408.50 g/mol. Its IUPAC name is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
PubChem CID7507254
Molecular FormulaC22H22N3O3S+
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C22H21N3O3S/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/p+1
InChIKeyHMMNUSBKBPBSJG-UHFFFAOYSA-O
XLogP2.50
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.50
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

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
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)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
CID 7510838
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
CID 44929600
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 40983264
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide
CID 41055714

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium (CID 7507254) is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium is Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.
What is the InChIKey of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium?
The InChIKey is HMMNUSBKBPBSJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O3S/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/p+1.
What are the key properties of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium?
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium has a molecular weight of 408.50 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium is sourced from PubChem (CID 7507254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).