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

C24H26N4O3S4 — CID 3134910

IUPAC[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1
InChIInChI=1S/C24H26N4O3S4/c1-4-28(5-2)24(32)34-14-22(31)26-18-10-11-19-20(12-18)35-23(27-19)33-13-21(30)25-17-8-6-16(7-9-17)15(3)29/h6-12H,4-5,13-14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyZCDNXORDVUHXQR-UHFFFAOYSA-N
MW546.77 g/mol
LogP5.53
Rot. Bonds10

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

[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 3134910) has the molecular formula C24H26N4O3S4 and a molecular weight of 546.77 g/mol. Its IUPAC name is [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID3134910
Molecular FormulaC24H26N4O3S4
Molecular Weight546.77 g/mol
Exact Mass546.09
IUPAC Name[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1
InChIInChI=1S/C24H26N4O3S4/c1-4-28(5-2)24(32)34-14-22(31)26-18-10-11-19-20(12-18)35-23(27-19)33-13-21(30)25-17-8-6-16(7-9-17)15(3)29/h6-12H,4-5,13-14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyZCDNXORDVUHXQR-UHFFFAOYSA-N
XLogP5.53
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
[2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 126338637
[2-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841495
[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
CID 3717991
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 3134910) is [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1.
What is the InChIKey of [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is ZCDNXORDVUHXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S4/c1-4-28(5-2)24(32)34-14-22(31)26-18-10-11-19-20(12-18)35-23(27-19)33-13-21(30)25-17-8-6-16(7-9-17)15(3)29/h6-12H,4-5,13-14H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 546.77 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 3134910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).