(Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C24H21N5O5S2 — CID 170913049

About (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913049) has the molecular formula C24H21N5O5S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913049
• Molecular Formula: C24H21N5O5S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.10
• IUPAC Name: (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1ccccc1OCCn1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)c2ccccc21
• InChI: InChI=1S/C24H21N5O5S2/c1-33-20-9-5-6-10-21(20)34-12-11-29-15-17(18-7-3-4-8-19(18)29)13-16(14-25)22(30)26-23-27-28-24(35-23)36(2,31)32/h3-10,13,15H,11-12H2,1-2H3,(H,26,27,30)/b16-13-
• InChIKey: RTCASHYHASGKGK-SSZFMOIBSA-N
• XLogP: 3.53
• TPSA: 136.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.53
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913049) is (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1ccccc1OCCn1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)c2ccccc21.

What is the InChIKey of (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is RTCASHYHASGKGK-SSZFMOIBSA-N. The full InChI is InChI=1S/C24H21N5O5S2/c1-33-20-9-5-6-10-21(20)34-12-11-29-15-17(18-7-3-4-8-19(18)29)13-16(14-25)22(30)26-23-27-28-24(35-23)36(2,31)32/h3-10,13,15H,11-12H2,1-2H3,(H,26,27,30)/b16-13-.

What are the key properties of (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 523.60 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).