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

C17H18Cl2N3OS2+ — CID 7512184

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H17Cl2N3OS2/c1-21(2)8-3-9-22(16(23)13-6-7-15(19)24-13)17-20-12-5-4-11(18)10-14(12)25-17/h4-7,10H,3,8-9H2,1-2H3/p+1
InChIKeyBYBVWXKMDWWNIE-UHFFFAOYSA-O
MW415.39 g/mol
LogP3.85
Rot. Bonds6

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

3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium (PubChem CID 7512184) has the molecular formula C17H18Cl2N3OS2+ and a molecular weight of 415.39 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
PubChem CID7512184
Molecular FormulaC17H18Cl2N3OS2+
Molecular Weight415.39 g/mol
Exact Mass414.03
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H17Cl2N3OS2/c1-21(2)8-3-9-22(16(23)13-6-7-15(19)24-13)17-20-12-5-4-11(18)10-14(12)25-17/h4-7,10H,3,8-9H2,1-2H3/p+1
InChIKeyBYBVWXKMDWWNIE-UHFFFAOYSA-O
XLogP3.85
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7208074
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
3-[(6-chloro-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208705
3-[(3-chlorobenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208534
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577059
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7207992
3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7208712
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925009
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18589753
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563726

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium (CID 7512184) is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium?
The InChIKey is BYBVWXKMDWWNIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl2N3OS2/c1-21(2)8-3-9-22(16(23)13-6-7-15(19)24-13)17-20-12-5-4-11(18)10-14(12)25-17/h4-7,10H,3,8-9H2,1-2H3/p+1.
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium?
3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium has a molecular weight of 415.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).