(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide

C22H21Cl2N7O4S — CID 137195427

About (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide

(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (PubChem CID 137195427) has the molecular formula C22H21Cl2N7O4S and a molecular weight of 550.43 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
• PubChem CID: 137195427
• Molecular Formula: C22H21Cl2N7O4S
• Molecular Weight: 550.43 g/mol
• Exact Mass: 549.08
• IUPAC Name: (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
• SMILES: C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C22H21Cl2N7O4S/c1-3-8-30-19(12-25-17-6-4-15(23)5-7-17)27-29-22(30)36-13(2)21(33)28-26-11-14-9-16(24)10-18(20(14)32)31(34)35/h3-7,9-11,13,25,32H,1,8,12H2,2H3,(H,28,33)/t13-/m1/s1
• InChIKey: CTJDVLYZUMIVSI-CYBMUJFWSA-N
• XLogP: 4.63
• TPSA: 147.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

The IUPAC name of (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (CID 137195427) is (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

What is the SMILES notation for (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

The canonical SMILES for (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.

What is the InChIKey of (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

The InChIKey is CTJDVLYZUMIVSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21Cl2N7O4S/c1-3-8-30-19(12-25-17-6-4-15(23)5-7-17)27-29-22(30)36-13(2)21(33)28-26-11-14-9-16(24)10-18(20(14)32)31(34)35/h3-7,9-11,13,25,32H,1,8,12H2,2H3,(H,28,33)/t13-/m1/s1.

What are the key properties of (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 550.43 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 137195427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).