4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide

C20H21N3OS2 — CID 9231645

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
SMILESCCC/C(C)=N\NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3OS2/c1-3-6-14(2)22-23-19(24)16-11-9-15(10-12-16)13-25-20-21-17-7-4-5-8-18(17)26-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,23,24)/b22-14-
InChIKeyIJCXJORAHONJCU-HMAPJEAMSA-N
MW383.54 g/mol
LogP5.49
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide (PubChem CID 9231645) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
PubChem CID9231645
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
SMILESCCC/C(C)=N\NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3OS2/c1-3-6-14(2)22-23-19(24)16-11-9-15(10-12-16)13-25-20-21-17-7-4-5-8-18(17)26-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,23,24)/b22-14-
InChIKeyIJCXJORAHONJCU-HMAPJEAMSA-N
XLogP5.49
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.49
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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
CID 136772575
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6902283
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135576695
N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 16556025
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991308
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
CID 4020876
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide (CID 9231645) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide is CCC/C(C)=N\NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide?
The InChIKey is IJCXJORAHONJCU-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-3-6-14(2)22-23-19(24)16-11-9-15(10-12-16)13-25-20-21-17-7-4-5-8-18(17)26-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,23,24)/b22-14-.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide has a molecular weight of 383.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide is sourced from PubChem (CID 9231645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).