N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

C21H19ClN2O2S — CID 108739111

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H19ClN2O2S/c22-16-7-8-17-19(12-16)27-21(23-17)24-20(26)10-9-18(25)15-6-5-13-3-1-2-4-14(13)11-15/h5-8,11-12H,1-4,9-10H2,(H,23,24,26)
InChIKeyTUYSNLHAQFEUAE-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.43
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (PubChem CID 108739111) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
PubChem CID108739111
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H19ClN2O2S/c22-16-7-8-17-19(12-16)27-21(23-17)24-20(26)10-9-18(25)15-6-5-13-3-1-2-4-14(13)11-15/h5-8,11-12H,1-4,9-10H2,(H,23,24,26)
InChIKeyTUYSNLHAQFEUAE-UHFFFAOYSA-N
XLogP5.43
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 33040772
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 33040862
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(3,5-dichloro-4-hydroxyphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108807181
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7942510
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
N-[(4-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 30855920
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (CID 108739111) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The InChIKey is TUYSNLHAQFEUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-16-7-8-17-19(12-16)27-21(23-17)24-20(26)10-9-18(25)15-6-5-13-3-1-2-4-14(13)11-15/h5-8,11-12H,1-4,9-10H2,(H,23,24,26).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide has a molecular weight of 398.92 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is sourced from PubChem (CID 108739111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).