2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide

C20H25N3O3S3 — CID 3697538

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESCCCC#CCCSc1nc2ccc(NC(=O)CN3CCS(=O)(=O)CC3)cc2s1
InChIInChI=1S/C20H25N3O3S3/c1-2-3-4-5-6-11-27-20-22-17-8-7-16(14-18(17)28-20)21-19(24)15-23-9-12-29(25,26)13-10-23/h7-8,14H,2-3,6,9-13,15H2,1H3,(H,21,24)
InChIKeyTYHIUTLUQMGZRV-UHFFFAOYSA-N
MW451.64 g/mol
LogP3.25
Rot. Bonds7

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 3697538) has the molecular formula C20H25N3O3S3 and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID3697538
Molecular FormulaC20H25N3O3S3
Molecular Weight451.64 g/mol
Exact Mass451.11
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESCCCC#CCCSc1nc2ccc(NC(=O)CN3CCS(=O)(=O)CC3)cc2s1
InChIInChI=1S/C20H25N3O3S3/c1-2-3-4-5-6-11-27-20-22-17-8-7-16(14-18(17)28-20)21-19(24)15-23-9-12-29(25,26)13-10-23/h7-8,14H,2-3,6,9-13,15H2,1H3,(H,21,24)
InChIKeyTYHIUTLUQMGZRV-UHFFFAOYSA-N
XLogP3.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 3702545
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 3861361
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-(3-acetylphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 60546387
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide (CID 3697538) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide is CCCC#CCCSc1nc2ccc(NC(=O)CN3CCS(=O)(=O)CC3)cc2s1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is TYHIUTLUQMGZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S3/c1-2-3-4-5-6-11-27-20-22-17-8-7-16(14-18(17)28-20)21-19(24)15-23-9-12-29(25,26)13-10-23/h7-8,14H,2-3,6,9-13,15H2,1H3,(H,21,24).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 451.64 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 3697538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).