2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide

C18H17N3OS2 — CID 86771762

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
SMILESCc1ccc(/C=N/NC(=O)C(C)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17N3OS2/c1-12-7-9-14(10-8-12)11-19-21-17(22)13(2)23-18-20-15-5-3-4-6-16(15)24-18/h3-11,13H,1-2H3,(H,21,22)/b19-11+
InChIKeyFKKRNDIGHYIRPQ-YBFXNURJSA-N
MW355.49 g/mol
LogP4.24
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide (PubChem CID 86771762) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
PubChem CID86771762
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
SMILESCc1ccc(/C=N/NC(=O)C(C)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17N3OS2/c1-12-7-9-14(10-8-12)11-19-21-17(22)13(2)23-18-20-15-5-3-4-6-16(15)24-18/h3-11,13H,1-2H3,(H,21,22)/b19-11+
InChIKeyFKKRNDIGHYIRPQ-YBFXNURJSA-N
XLogP4.24
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136668271
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135624586
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide
CID 4510790
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
CID 27522233
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 4230731
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093129

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide (CID 86771762) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide is Cc1ccc(/C=N/NC(=O)C(C)Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
The InChIKey is FKKRNDIGHYIRPQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-12-7-9-14(10-8-12)11-19-21-17(22)13(2)23-18-20-15-5-3-4-6-16(15)24-18/h3-11,13H,1-2H3,(H,21,22)/b19-11+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide has a molecular weight of 355.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide is sourced from PubChem (CID 86771762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).