2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide

C17H15N3OS3 — CID 1386193

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(C=NNC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3OS3/c1-22-13-8-6-12(7-9-13)10-18-20-16(21)11-23-17-19-14-4-2-3-5-15(14)24-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyUZBKLQSJLMCMDI-UHFFFAOYSA-N
MW373.53 g/mol
LogP4.26
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 1386193) has the molecular formula C17H15N3OS3 and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID1386193
Molecular FormulaC17H15N3OS3
Molecular Weight373.53 g/mol
Exact Mass373.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(C=NNC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3OS3/c1-22-13-8-6-12(7-9-13)10-18-20-16(21)11-23-17-19-14-4-2-3-5-15(14)24-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyUZBKLQSJLMCMDI-UHFFFAOYSA-N
XLogP4.26
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 46300959
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300731

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 1386193) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(C=NNC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is UZBKLQSJLMCMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS3/c1-22-13-8-6-12(7-9-13)10-18-20-16(21)11-23-17-19-14-4-2-3-5-15(14)24-17/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 373.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1386193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).