(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide

C20H21N3OS2 — CID 129441301

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide
SMILESCC[C@@H](Sc1nc2ccccc2s1)C(=O)NN=C(C)Cc1ccccc1
InChIInChI=1S/C20H21N3OS2/c1-3-17(25-20-21-16-11-7-8-12-18(16)26-20)19(24)23-22-14(2)13-15-9-5-4-6-10-15/h4-12,17H,3,13H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyYSDQXIAPENIFPB-QGZVFWFLSA-N
MW383.54 g/mol
LogP4.90
Rot. Bonds7

About (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide (PubChem CID 129441301) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide
PubChem CID129441301
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide
SMILESCC[C@@H](Sc1nc2ccccc2s1)C(=O)NN=C(C)Cc1ccccc1
InChIInChI=1S/C20H21N3OS2/c1-3-17(25-20-21-16-11-7-8-12-18(16)26-20)19(24)23-22-14(2)13-15-9-5-4-6-10-15/h4-12,17H,3,13H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyYSDQXIAPENIFPB-QGZVFWFLSA-N
XLogP4.90
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.90
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-(4-phenylbut-3-en-2-ylideneamino)butanamide
CID 4086104
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]butanamide
CID 6006342
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 784165
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
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide (CID 129441301) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide is CC[C@@H](Sc1nc2ccccc2s1)C(=O)NN=C(C)Cc1ccccc1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide?
The InChIKey is YSDQXIAPENIFPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-3-17(25-20-21-16-11-7-8-12-18(16)26-20)19(24)23-22-14(2)13-15-9-5-4-6-10-15/h4-12,17H,3,13H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide has a molecular weight of 383.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide is sourced from PubChem (CID 129441301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).