2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide

C16H13N3O2S2 — CID 6866182

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccco1
InChIInChI=1S/C16H13N3O2S2/c20-15(19-17-9-3-5-12-6-4-10-21-12)11-22-16-18-13-7-1-2-8-14(13)23-16/h1-10H,11H2,(H,19,20)/b5-3+,17-9+
InChIKeyAZEFLBLKJZXJRG-AHEHSYJASA-N
MW343.43 g/mol
LogP3.80
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide (PubChem CID 6866182) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
PubChem CID6866182
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccco1
InChIInChI=1S/C16H13N3O2S2/c20-15(19-17-9-3-5-12-6-4-10-21-12)11-22-16-18-13-7-1-2-8-14(13)23-16/h1-10H,11H2,(H,19,20)/b5-3+,17-9+
InChIKeyAZEFLBLKJZXJRG-AHEHSYJASA-N
XLogP3.80
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.80
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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5-phenylfuran-2-yl)methylideneamino]acetamide
CID 4709951
[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 46300959
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
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-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide
CID 6823505
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
CID 6879143
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(hex-5-en-2-ylideneamino)acetamide
CID 2878154

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide (CID 6866182) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccco1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
The InChIKey is AZEFLBLKJZXJRG-AHEHSYJASA-N. The full InChI is InChI=1S/C16H13N3O2S2/c20-15(19-17-9-3-5-12-6-4-10-21-12)11-22-16-18-13-7-1-2-8-14(13)23-16/h1-10H,11H2,(H,19,20)/b5-3+,17-9+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide has a molecular weight of 343.43 g/mol, XLogP of 3.80, 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-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6866182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).