2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide

C18H17N3O2S2 — CID 4230731

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)C(C)Sc1nc2ccccc2s1)c1ccccc1O
InChIInChI=1S/C18H17N3O2S2/c1-11(13-7-3-5-9-15(13)22)20-21-17(23)12(2)24-18-19-14-8-4-6-10-16(14)25-18/h3-10,12,22H,1-2H3,(H,21,23)
InChIKeyFLVQHGVILQGQCA-UHFFFAOYSA-N
MW371.49 g/mol
LogP4.02
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide (PubChem CID 4230731) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
PubChem CID4230731
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)C(C)Sc1nc2ccccc2s1)c1ccccc1O
InChIInChI=1S/C18H17N3O2S2/c1-11(13-7-3-5-9-15(13)22)20-21-17(23)12(2)24-18-19-14-8-4-6-10-16(14)25-18/h3-10,12,22H,1-2H3,(H,21,23)
InChIKeyFLVQHGVILQGQCA-UHFFFAOYSA-N
XLogP4.02
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
CID 27522233
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
(2S)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(2S)-1-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 136759335
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 135726806
(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)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135624586
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(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
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide (CID 4230731) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide is CC(=NNC(=O)C(C)Sc1nc2ccccc2s1)c1ccccc1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The InChIKey is FLVQHGVILQGQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-11(13-7-3-5-9-15(13)22)20-21-17(23)12(2)24-18-19-14-8-4-6-10-16(14)25-18/h3-10,12,22H,1-2H3,(H,21,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide has a molecular weight of 371.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide is sourced from PubChem (CID 4230731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).