(2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C20H16N4O2S3 — CID 136778268

IUPAC(2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nc2ccc(/N=C/c3ccccc3O)cc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C20H16N4O2S3/c1-12(18(26)24-19-21-8-9-27-19)28-20-23-15-7-6-14(10-17(15)29-20)22-11-13-4-2-3-5-16(13)25/h2-12,25H,1H3,(H,21,24,26)/b22-11+/t12-/m0/s1
InChIKeyPYYJNXVXPRIIDF-JHAVZTMOSA-N
MW440.58 g/mol
LogP5.33
Rot. Bonds6

About (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 136778268) has the molecular formula C20H16N4O2S3 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID136778268
Molecular FormulaC20H16N4O2S3
Molecular Weight440.58 g/mol
Exact Mass440.04
IUPAC Name(2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nc2ccc(/N=C/c3ccccc3O)cc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C20H16N4O2S3/c1-12(18(26)24-19-21-8-9-27-19)28-20-23-15-7-6-14(10-17(15)29-20)22-11-13-4-2-3-5-16(13)25/h2-12,25H,1H3,(H,21,24,26)/b22-11+/t12-/m0/s1
InChIKeyPYYJNXVXPRIIDF-JHAVZTMOSA-N
XLogP5.33
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 136778268) is (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is C[C@H](Sc1nc2ccc(/N=C/c3ccccc3O)cc2s1)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is PYYJNXVXPRIIDF-JHAVZTMOSA-N. The full InChI is InChI=1S/C20H16N4O2S3/c1-12(18(26)24-19-21-8-9-27-19)28-20-23-15-7-6-14(10-17(15)29-20)22-11-13-4-2-3-5-16(13)25/h2-12,25H,1H3,(H,21,24,26)/b22-11+/t12-/m0/s1.
What are the key properties of (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 440.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 136778268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).