N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

C21H17ClN2O2S2 — CID 41340270

IUPACN-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)Cc3cccs3)nc12
InChIInChI=1S/C21H17ClN2O2S2/c1-26-17-10-9-16(22)20-19(17)23-21(28-20)24(13-14-6-3-2-4-7-14)18(25)12-15-8-5-11-27-15/h2-11H,12-13H2,1H3
InChIKeyIBSDSZHZWLACSW-UHFFFAOYSA-N
MW428.97 g/mol
LogP5.80
Rot. Bonds6

About N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide (PubChem CID 41340270) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
PubChem CID41340270
Molecular FormulaC21H17ClN2O2S2
Molecular Weight428.97 g/mol
Exact Mass428.04
IUPAC NameN-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)Cc3cccs3)nc12
InChIInChI=1S/C21H17ClN2O2S2/c1-26-17-10-9-16(22)20-19(17)23-21(28-20)24(13-14-6-3-2-4-7-14)18(25)12-15-8-5-11-27-15/h2-11H,12-13H2,1H3
InChIKeyIBSDSZHZWLACSW-UHFFFAOYSA-N
XLogP5.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.80
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-[3-(dimethylamino)propyl]-2-thiophen-2-ylacetamide
CID 41341376
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989773
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41115490
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919627
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 43994723
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 43994729
N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41115410
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30712683
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 40889801
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 43995120
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7590410
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18580697

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide (CID 41340270) is N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide is COc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)Cc3cccs3)nc12.
What is the InChIKey of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
The InChIKey is IBSDSZHZWLACSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c1-26-17-10-9-16(22)20-19(17)23-21(28-20)24(13-14-6-3-2-4-7-14)18(25)12-15-8-5-11-27-15/h2-11H,12-13H2,1H3.
What are the key properties of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide has a molecular weight of 428.97 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 41340270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).