(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide

C19H15N5O3S3 — CID 42223970

About (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 42223970) has the molecular formula C19H15N5O3S3 and a molecular weight of 457.56 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 42223970
• Molecular Formula: C19H15N5O3S3
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.03
• IUPAC Name: (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C19H15N5O3S3/c1-2-14(28-19-20-13-8-3-4-9-15(13)29-19)16(25)21-18-23-22-17(30-18)11-6-5-7-12(10-11)24(26)27/h3-10,14H,2H2,1H3,(H,21,23,25)/t14-/m1/s1
• InChIKey: SMUWSXZQOSXNOM-CQSZACIVSA-N
• XLogP: 5.23
• TPSA: 110.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 42223970) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1.

What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is SMUWSXZQOSXNOM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15N5O3S3/c1-2-14(28-19-20-13-8-3-4-9-15(13)29-19)16(25)21-18-23-22-17(30-18)11-6-5-7-12(10-11)24(26)27/h3-10,14H,2H2,1H3,(H,21,23,25)/t14-/m1/s1.

What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 457.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 42223970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).