(Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C21H16ClN5O6S2 — CID 170911136

About (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170911136) has the molecular formula C21H16ClN5O6S2 and a molecular weight of 533.98 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170911136
• Molecular Formula: C21H16ClN5O6S2
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.02
• IUPAC Name: (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3[N+](=O)[O-])c(Cl)c2)n1
• InChI: InChI=1S/C21H16ClN5O6S2/c1-2-35(31,32)21-25-20(34-26-21)24-19(28)15(11-23)9-13-7-8-18(16(22)10-13)33-12-14-5-3-4-6-17(14)27(29)30/h3-10H,2,12H2,1H3,(H,24,25,26,28)/b15-9-
• InChIKey: YXZCAUVTAOKHNI-DHDCSXOGSA-N
• XLogP: 4.02
• TPSA: 165.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170911136) is (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3[N+](=O)[O-])c(Cl)c2)n1.

What is the InChIKey of (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is YXZCAUVTAOKHNI-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H16ClN5O6S2/c1-2-35(31,32)21-25-20(34-26-21)24-19(28)15(11-23)9-13-7-8-18(16(22)10-13)33-12-14-5-3-4-6-17(14)27(29)30/h3-10H,2,12H2,1H3,(H,24,25,26,28)/b15-9-.

What are the key properties of (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

(Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 533.98 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170911136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).