(2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C20H14Cl2N4O2S3 — CID 136778254

About (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 136778254) has the molecular formula C20H14Cl2N4O2S3 and a molecular weight of 509.47 g/mol. Its IUPAC name is (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 136778254
• Molecular Formula: C20H14Cl2N4O2S3
• Molecular Weight: 509.47 g/mol
• Exact Mass: 507.97
• IUPAC Name: (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: C[C@H](Sc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1)C(=O)Nc1nccs1
• InChI: InChI=1S/C20H14Cl2N4O2S3/c1-10(18(28)26-19-23-4-5-29-19)30-20-25-15-3-2-13(8-16(15)31-20)24-9-11-6-12(21)7-14(22)17(11)27/h2-10,27H,1H3,(H,23,26,28)/b24-9+/t10-/m0/s1
• InChIKey: GEIGNFWNSMSGEA-OEXWIMQBSA-N
• XLogP: 6.64
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 136778254) is (2S)-2-[[6-[(3,5-dichloro-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-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is C[C@H](Sc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1)C(=O)Nc1nccs1.

What is the InChIKey of (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is GEIGNFWNSMSGEA-OEXWIMQBSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S3/c1-10(18(28)26-19-23-4-5-29-19)30-20-25-15-3-2-13(8-16(15)31-20)24-9-11-6-12(21)7-14(22)17(11)27/h2-10,27H,1H3,(H,23,26,28)/b24-9+/t10-/m0/s1.

What are the key properties of (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

(2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 509.47 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 136778254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).