2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole

C31H27NO2S2 — CID 59906619

IUPAC2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole
SMILESCC(C)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ccccc2c1
InChIInChI=1S/C31H27NO2S2/c1-21(2)26-19-25-8-4-5-10-28(25)29(20-26)24-9-6-7-22(17-24)18-30(31-32-15-16-35-31)23-11-13-27(14-12-23)36(3,33)34/h4-21H,1-3H3/b30-18-
InChIKeyNZFJGSJFGUHBHQ-YKQZZPSBSA-N
MW509.70 g/mol
LogP8.08
Rot. Bonds6

About 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole

2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole (PubChem CID 59906619) has the molecular formula C31H27NO2S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole
PubChem CID59906619
Molecular FormulaC31H27NO2S2
Molecular Weight509.70 g/mol
Exact Mass509.15
IUPAC Name2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole
SMILESCC(C)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ccccc2c1
InChIInChI=1S/C31H27NO2S2/c1-21(2)26-19-25-8-4-5-10-28(25)29(20-26)24-9-6-7-22(17-24)18-30(31-32-15-16-35-31)23-11-13-27(14-12-23)36(3,33)34/h4-21H,1-3H3/b30-18-
InChIKeyNZFJGSJFGUHBHQ-YKQZZPSBSA-N
XLogP8.08
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole?
The IUPAC name of 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole (CID 59906619) is 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole?
The canonical SMILES for 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole is CC(C)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ccccc2c1.
What is the InChIKey of 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole?
The InChIKey is NZFJGSJFGUHBHQ-YKQZZPSBSA-N. The full InChI is InChI=1S/C31H27NO2S2/c1-21(2)26-19-25-8-4-5-10-28(25)29(20-26)24-9-6-7-22(17-24)18-30(31-32-15-16-35-31)23-11-13-27(14-12-23)36(3,33)34/h4-21H,1-3H3/b30-18-.
What are the key properties of 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole?
2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 509.70 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 59906619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).