N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide

C20H20N6O2S2 — CID 3416137

IUPACN-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide
SMILESCC(C)=NOC(C)C(=O)Nc1ccc2nc(SCn3nnc4ccccc43)sc2c1
InChIInChI=1S/C20H20N6O2S2/c1-12(2)24-28-13(3)19(27)21-14-8-9-16-18(10-14)30-20(22-16)29-11-26-17-7-5-4-6-15(17)23-25-26/h4-10,13H,11H2,1-3H3,(H,21,27)
InChIKeyZYDFJWYGJAWBJM-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.53
Rot. Bonds7

About N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide

N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide (PubChem CID 3416137) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide
PubChem CID3416137
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC NameN-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide
SMILESCC(C)=NOC(C)C(=O)Nc1ccc2nc(SCn3nnc4ccccc43)sc2c1
InChIInChI=1S/C20H20N6O2S2/c1-12(2)24-28-13(3)19(27)21-14-8-9-16-18(10-14)30-20(22-16)29-11-26-17-7-5-4-6-15(17)23-25-26/h4-10,13H,11H2,1-3H3,(H,21,27)
InChIKeyZYDFJWYGJAWBJM-UHFFFAOYSA-N
XLogP4.53
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 5019484
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 5019372
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
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3382722
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2751701
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 126341422
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 55374014

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide?
The IUPAC name of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide (CID 3416137) is N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide.
What is the SMILES notation for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide?
The canonical SMILES for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide is CC(C)=NOC(C)C(=O)Nc1ccc2nc(SCn3nnc4ccccc43)sc2c1.
What is the InChIKey of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide?
The InChIKey is ZYDFJWYGJAWBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-12(2)24-28-13(3)19(27)21-14-8-9-16-18(10-14)30-20(22-16)29-11-26-17-7-5-4-6-15(17)23-25-26/h4-10,13H,11H2,1-3H3,(H,21,27).
What are the key properties of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide?
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide has a molecular weight of 440.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide is sourced from PubChem (CID 3416137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).