2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate

C18H11F3NO2S2- — CID 9035893

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate
SMILESO=C([O-])CS/C(=C\c1cccc(C(F)(F)F)c1)c1nc2ccccc2s1
InChIInChI=1S/C18H12F3NO2S2/c19-18(20,21)12-5-3-4-11(8-12)9-15(25-10-16(23)24)17-22-13-6-1-2-7-14(13)26-17/h1-9H,10H2,(H,23,24)/p-1/b15-9-
InChIKeyDCOTVVDKKVWLDU-DHDCSXOGSA-M
MW394.42 g/mol
LogP4.30
Rot. Bonds5

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate (PubChem CID 9035893) has the molecular formula C18H11F3NO2S2- and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate
PubChem CID9035893
Molecular FormulaC18H11F3NO2S2-
Molecular Weight394.42 g/mol
Exact Mass394.02
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate
SMILESO=C([O-])CS/C(=C\c1cccc(C(F)(F)F)c1)c1nc2ccccc2s1
InChIInChI=1S/C18H12F3NO2S2/c19-18(20,21)12-5-3-4-11(8-12)9-15(25-10-16(23)24)17-22-13-6-1-2-7-14(13)26-17/h1-9H,10H2,(H,23,24)/p-1/b15-9-
InChIKeyDCOTVVDKKVWLDU-DHDCSXOGSA-M
XLogP4.30
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
CID 9035959
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
CID 9035794
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
CID 9035834
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
CID 7993376
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate (CID 9035893) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate is O=C([O-])CS/C(=C\c1cccc(C(F)(F)F)c1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate?
The InChIKey is DCOTVVDKKVWLDU-DHDCSXOGSA-M. The full InChI is InChI=1S/C18H12F3NO2S2/c19-18(20,21)12-5-3-4-11(8-12)9-15(25-10-16(23)24)17-22-13-6-1-2-7-14(13)26-17/h1-9H,10H2,(H,23,24)/p-1/b15-9-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate has a molecular weight of 394.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate is sourced from PubChem (CID 9035893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).