2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium

C17H19ClN3O2S2+ — CID 7590410

IUPAC2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3cccs3)nc12
InChIInChI=1S/C17H18ClN3O2S2/c1-20(2)8-9-21(16(22)13-5-4-10-24-13)17-19-14-12(23-3)7-6-11(18)15(14)25-17/h4-7,10H,8-9H2,1-3H3/p+1
InChIKeyFUUKKTXZKNKADK-UHFFFAOYSA-O
MW396.95 g/mol
LogP2.81
Rot. Bonds6

About 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium

2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium (PubChem CID 7590410) has the molecular formula C17H19ClN3O2S2+ and a molecular weight of 396.95 g/mol. Its IUPAC name is 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium
PubChem CID7590410
Molecular FormulaC17H19ClN3O2S2+
Molecular Weight396.95 g/mol
Exact Mass396.06
IUPAC Name2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3cccs3)nc12
InChIInChI=1S/C17H18ClN3O2S2/c1-20(2)8-9-21(16(22)13-5-4-10-24-13)17-19-14-12(23-3)7-6-11(18)15(14)25-17/h4-7,10H,8-9H2,1-3H3/p+1
InChIKeyFUUKKTXZKNKADK-UHFFFAOYSA-O
XLogP2.81
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7590418
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30712683
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7511036
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583398
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylacetamide
CID 41341376
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
CID 7511048
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340270
dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium
CID 8702772
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 41076398
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41076375

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium (CID 7590410) is 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium is COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3cccs3)nc12.
What is the InChIKey of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium?
The InChIKey is FUUKKTXZKNKADK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O2S2/c1-20(2)8-9-21(16(22)13-5-4-10-24-13)17-19-14-12(23-3)7-6-11(18)15(14)25-17/h4-7,10H,8-9H2,1-3H3/p+1.
What are the key properties of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium?
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium has a molecular weight of 396.95 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7590410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).