2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate

C36H31N3O4S — CID 59935405

IUPAC2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(CCOC(=O)C=C)cc2)c2ccc(-c3nnc(-c4ccccc4)s3)cc2)cc1
InChIInChI=1S/C36H31N3O4S/c1-3-33(40)42-24-22-26-10-16-30(17-11-26)39(31-18-12-27(13-19-31)23-25-43-34(41)4-2)32-20-14-29(15-21-32)36-38-37-35(44-36)28-8-6-5-7-9-28/h3-21H,1-2,22-25H2
InChIKeyQTECNOQBFUDLBU-UHFFFAOYSA-N
MW601.73 g/mol
LogP7.89
Rot. Bonds13

About 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate

2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate (PubChem CID 59935405) has the molecular formula C36H31N3O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
PubChem CID59935405
Molecular FormulaC36H31N3O4S
Molecular Weight601.73 g/mol
Exact Mass601.20
IUPAC Name2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(CCOC(=O)C=C)cc2)c2ccc(-c3nnc(-c4ccccc4)s3)cc2)cc1
InChIInChI=1S/C36H31N3O4S/c1-3-33(40)42-24-22-26-10-16-30(17-11-26)39(31-18-12-27(13-19-31)23-25-43-34(41)4-2)32-20-14-29(15-21-32)36-38-37-35(44-36)28-8-6-5-7-9-28/h3-21H,1-2,22-25H2
InChIKeyQTECNOQBFUDLBU-UHFFFAOYSA-N
XLogP7.89
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate (CID 59935405) is 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(c2ccc(CCOC(=O)C=C)cc2)c2ccc(-c3nnc(-c4ccccc4)s3)cc2)cc1.
What is the InChIKey of 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is QTECNOQBFUDLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O4S/c1-3-33(40)42-24-22-26-10-16-30(17-11-26)39(31-18-12-27(13-19-31)23-25-43-34(41)4-2)32-20-14-29(15-21-32)36-38-37-35(44-36)28-8-6-5-7-9-28/h3-21H,1-2,22-25H2.
What are the key properties of 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 601.73 g/mol, XLogP of 7.89, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 59935405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).