N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C19H21ClIN3OS2 — CID 44946390

IUPACN-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3ccccc3I)nc12.Cl
InChIInChI=1S/C19H20IN3OS2.ClH/c1-22(2)11-12-23(18(24)13-7-4-5-8-14(13)20)19-21-17-15(25-3)9-6-10-16(17)26-19;/h4-10H,11-12H2,1-3H3;1H
InChIKeyANIYTMNFDXGHTQ-UHFFFAOYSA-N
MW533.89 g/mol
LogP5.25
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946390) has the molecular formula C19H21ClIN3OS2 and a molecular weight of 533.89 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44946390
Molecular FormulaC19H21ClIN3OS2
Molecular Weight533.89 g/mol
Exact Mass532.99
IUPAC NameN-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3ccccc3I)nc12.Cl
InChIInChI=1S/C19H20IN3OS2.ClH/c1-22(2)11-12-23(18(24)13-7-4-5-8-14(13)20)19-21-17-15(25-3)9-6-10-16(17)26-19;/h4-10H,11-12H2,1-3H3;1H
InChIKeyANIYTMNFDXGHTQ-UHFFFAOYSA-N
XLogP5.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.89
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41343708
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946411
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44946339
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 8702785
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 41345648
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44946326
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44932066
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 25319115
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 41347113

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946390) is N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CSc1cccc2sc(N(CCN(C)C)C(=O)c3ccccc3I)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is ANIYTMNFDXGHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3OS2.ClH/c1-22(2)11-12-23(18(24)13-7-4-5-8-14(13)20)19-21-17-15(25-3)9-6-10-16(17)26-19;/h4-10H,11-12H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 533.89 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).