2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide

C21H21N3OS2 — CID 4086104

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide
SMILESCCC(Sc1nc2ccccc2s1)C(=O)NN=C(C)C=Cc1ccccc1
InChIInChI=1S/C21H21N3OS2/c1-3-18(26-21-22-17-11-7-8-12-19(17)27-21)20(25)24-23-15(2)13-14-16-9-5-4-6-10-16/h4-14,18H,3H2,1-2H3,(H,24,25)
InChIKeyMTRYHVBRSOHNQA-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.37
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide (PubChem CID 4086104) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide
PubChem CID4086104
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide
SMILESCCC(Sc1nc2ccccc2s1)C(=O)NN=C(C)C=Cc1ccccc1
InChIInChI=1S/C21H21N3OS2/c1-3-18(26-21-22-17-11-7-8-12-19(17)27-21)20(25)24-23-15(2)13-14-16-9-5-4-6-10-16/h4-14,18H,3H2,1-2H3,(H,24,25)
InChIKeyMTRYHVBRSOHNQA-UHFFFAOYSA-N
XLogP5.37
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.37
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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]butanamide
CID 6006342
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide
CID 129441301
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2,2-diphenyl-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 129431826
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 784165
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
CID 27522233
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 4230731
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7757047

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide (CID 4086104) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide is CCC(Sc1nc2ccccc2s1)C(=O)NN=C(C)C=Cc1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide?
The InChIKey is MTRYHVBRSOHNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-3-18(26-21-22-17-11-7-8-12-19(17)27-21)20(25)24-23-15(2)13-14-16-9-5-4-6-10-16/h4-14,18H,3H2,1-2H3,(H,24,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide has a molecular weight of 395.55 g/mol, XLogP of 5.37, 7 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-(4-phenylbut-3-en-2-ylideneamino)butanamide is sourced from PubChem (CID 4086104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).