3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine

C32H26N4O2S3 — CID 122373825

IUPAC3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
SMILESCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)c2ccc(/N=c3/scc(-c4ccccc4)n3C)cc2)cc1
InChIInChI=1S/C32H26N4O2S3/c1-35-29(23-9-5-3-6-10-23)21-39-31(35)33-25-13-17-27(18-14-25)41(37,38)28-19-15-26(16-20-28)34-32-36(2)30(22-40-32)24-11-7-4-8-12-24/h3-22H,1-2H3/b33-31-,34-32+
InChIKeyFKDYUSUSHDIYQO-IUQQBYGBSA-N
MW594.79 g/mol
LogP7.12
Rot. Bonds6

About 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine

3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine (PubChem CID 122373825) has the molecular formula C32H26N4O2S3 and a molecular weight of 594.79 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
PubChem CID122373825
Molecular FormulaC32H26N4O2S3
Molecular Weight594.79 g/mol
Exact Mass594.12
IUPAC Name3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
SMILESCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)c2ccc(/N=c3/scc(-c4ccccc4)n3C)cc2)cc1
InChIInChI=1S/C32H26N4O2S3/c1-35-29(23-9-5-3-6-10-23)21-39-31(35)33-25-13-17-27(18-14-25)41(37,38)28-19-15-26(16-20-28)34-32-36(2)30(22-40-32)24-11-7-4-8-12-24/h3-22H,1-2H3/b33-31-,34-32+
InChIKeyFKDYUSUSHDIYQO-IUQQBYGBSA-N
XLogP7.12
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine (CID 122373825) is 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine is Cn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)c2ccc(/N=c3/scc(-c4ccccc4)n3C)cc2)cc1.
What is the InChIKey of 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is FKDYUSUSHDIYQO-IUQQBYGBSA-N. The full InChI is InChI=1S/C32H26N4O2S3/c1-35-29(23-9-5-3-6-10-23)21-39-31(35)33-25-13-17-27(18-14-25)41(37,38)28-19-15-26(16-20-28)34-32-36(2)30(22-40-32)24-11-7-4-8-12-24/h3-22H,1-2H3/b33-31-,34-32+.
What are the key properties of 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine?
3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 594.79 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 122373825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).