N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

C20H19N3O3S2 — CID 1135122

IUPACN-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1
InChIInChI=1S/C20H19N3O3S2/c1-3-18(25)22-15-8-9-16-17(10-15)28-20(23-16)27-11-19(26)21-14-6-4-13(5-7-14)12(2)24/h4-10H,3,11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyBZKBJDGGADCZMJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.58
Rot. Bonds7

About N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 1135122) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
PubChem CID1135122
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1
InChIInChI=1S/C20H19N3O3S2/c1-3-18(25)22-15-8-9-16-17(10-15)28-20(23-16)27-11-19(26)21-14-6-4-13(5-7-14)12(2)24/h4-10H,3,11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyBZKBJDGGADCZMJ-UHFFFAOYSA-N
XLogP4.58
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 3134910
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (CID 1135122) is N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1.
What is the InChIKey of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is BZKBJDGGADCZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-3-18(25)22-15-8-9-16-17(10-15)28-20(23-16)27-11-19(26)21-14-6-4-13(5-7-14)12(2)24/h4-10H,3,11H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 413.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 1135122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).