2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium

C16H16Cl2N3OS2+ — CID 7208074

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15Cl2N3OS2/c1-20(2)7-8-21(15(22)12-5-6-14(18)23-12)16-19-11-4-3-10(17)9-13(11)24-16/h3-6,9H,7-8H2,1-2H3/p+1
InChIKeyZKCOYCSKZWMGSP-UHFFFAOYSA-O
MW401.36 g/mol
LogP3.46
Rot. Bonds5

About 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium

2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium (PubChem CID 7208074) has the molecular formula C16H16Cl2N3OS2+ and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium
PubChem CID7208074
Molecular FormulaC16H16Cl2N3OS2+
Molecular Weight401.36 g/mol
Exact Mass400.01
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15Cl2N3OS2/c1-20(2)7-8-21(15(22)12-5-6-14(18)23-12)16-19-11-4-3-10(17)9-13(11)24-16/h3-6,9H,7-8H2,1-2H3/p+1
InChIKeyZKCOYCSKZWMGSP-UHFFFAOYSA-O
XLogP3.46
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
CID 7512184
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604
2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
CID 7507623
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7207992
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925009
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
CID 7507644
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563726
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18589753
3-[(6-chloro-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208705
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41344916

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium (CID 7208074) is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium?
The InChIKey is ZKCOYCSKZWMGSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15Cl2N3OS2/c1-20(2)7-8-21(15(22)12-5-6-14(18)23-12)16-19-11-4-3-10(17)9-13(11)24-16/h3-6,9H,7-8H2,1-2H3/p+1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium?
2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium has a molecular weight of 401.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7208074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).