4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

C19H19BrClN3O2S — CID 41075996

IUPAC4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc12
InChIInChI=1S/C19H19BrClN3O2S/c1-23(2)10-11-24(18(25)12-4-6-13(20)7-5-12)19-22-16-15(26-3)9-8-14(21)17(16)27-19/h4-9H,10-11H2,1-3H3
InChIKeyMLAQIWHLSQPNPH-UHFFFAOYSA-N
MW468.80 g/mol
LogP4.93
Rot. Bonds6

About 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 41075996) has the molecular formula C19H19BrClN3O2S and a molecular weight of 468.80 g/mol. Its IUPAC name is 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID41075996
Molecular FormulaC19H19BrClN3O2S
Molecular Weight468.80 g/mol
Exact Mass467.01
IUPAC Name4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc12
InChIInChI=1S/C19H19BrClN3O2S/c1-23(2)10-11-24(18(25)12-4-6-13(20)7-5-12)19-22-16-15(26-3)9-8-14(21)17(16)27-19/h4-9H,10-11H2,1-3H3
InChIKeyMLAQIWHLSQPNPH-UHFFFAOYSA-N
XLogP4.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.80
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
4-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348532
4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41076018
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959400
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923636
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938587
methyl 4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44924825
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30712659
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964705

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 41075996) is 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc12.
What is the InChIKey of 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is MLAQIWHLSQPNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O2S/c1-23(2)10-11-24(18(25)12-4-6-13(20)7-5-12)19-22-16-15(26-3)9-8-14(21)17(16)27-19/h4-9H,10-11H2,1-3H3.
What are the key properties of 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 468.80 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 41075996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).