2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole

C24H18F3NOS — CID 58342050

IUPAC2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole
SMILESCOc1ccc(/C=C/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H18F3NOS/c1-15-3-11-20-22(13-15)30-23(28-20)18-9-6-16(7-10-18)4-5-17-8-12-21(29-2)19(14-17)24(25,26)27/h3-14H,1-2H3/b5-4+
InChIKeyNGPBQZQTCIEWFV-SNAWJCMRSA-N
MW425.48 g/mol
LogP7.47
Rot. Bonds4

About 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole

2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole (PubChem CID 58342050) has the molecular formula C24H18F3NOS and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole
PubChem CID58342050
Molecular FormulaC24H18F3NOS
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC Name2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole
SMILESCOc1ccc(/C=C/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H18F3NOS/c1-15-3-11-20-22(13-15)30-23(28-20)18-9-6-16(7-10-18)4-5-17-8-12-21(29-2)19(14-17)24(25,26)27/h3-14H,1-2H3/b5-4+
InChIKeyNGPBQZQTCIEWFV-SNAWJCMRSA-N
XLogP7.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 67238148
3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 58342006
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
CID 25212461
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
CID 58342191
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
1-methoxy-4-[(E)-2-[3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)benzene
CID 90670107
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
6-methyl-2-[4-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole (CID 58342050) is 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole is COc1ccc(/C=C/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole?
The InChIKey is NGPBQZQTCIEWFV-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H18F3NOS/c1-15-3-11-20-22(13-15)30-23(28-20)18-9-6-16(7-10-18)4-5-17-8-12-21(29-2)19(14-17)24(25,26)27/h3-14H,1-2H3/b5-4+.
What are the key properties of 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole?
2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole has a molecular weight of 425.48 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 58342050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).