1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol

C25H29N3O4S2Si — CID 91554064

IUPAC1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol
SMILESC[Si](C)(C)CCN1C(O)=CN(c2ccc(C=Cc3cncs3)cc2OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C25H29N3O4S2Si/c1-35(2,3)14-13-27-25(29)17-28(34(27,30)31)23-12-10-20(9-11-22-16-26-19-33-22)15-24(23)32-18-21-7-5-4-6-8-21/h4-12,15-17,19,29H,13-14,18H2,1-3H3
InChIKeyKQJTUHDEGNFRRO-UHFFFAOYSA-N
MW527.74 g/mol
LogP5.95
Rot. Bonds9

About 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol

1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol (PubChem CID 91554064) has the molecular formula C25H29N3O4S2Si and a molecular weight of 527.74 g/mol. Its IUPAC name is 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol
PubChem CID91554064
Molecular FormulaC25H29N3O4S2Si
Molecular Weight527.74 g/mol
Exact Mass527.14
IUPAC Name1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol
SMILESC[Si](C)(C)CCN1C(O)=CN(c2ccc(C=Cc3cncs3)cc2OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C25H29N3O4S2Si/c1-35(2,3)14-13-27-25(29)17-28(34(27,30)31)23-12-10-20(9-11-22-16-26-19-33-22)15-24(23)32-18-21-7-5-4-6-8-21/h4-12,15-17,19,29H,13-14,18H2,1-3H3
InChIKeyKQJTUHDEGNFRRO-UHFFFAOYSA-N
XLogP5.95
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate
CID 91074481
3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole
CID 123938823
tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
CID 91152964
1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 68838281
1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 68994521
5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 68838996
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
CID 90961949
tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc
CID 157472020
5-(6-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-2-(phenylmethoxymethyl)-1,2,5-thiadiazol-3-ol
CID 91257911
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol?
The IUPAC name of 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol (CID 91554064) is 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol is C[Si](C)(C)CCN1C(O)=CN(c2ccc(C=Cc3cncs3)cc2OCc2ccccc2)S1(=O)=O.
What is the InChIKey of 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol?
The InChIKey is KQJTUHDEGNFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2Si/c1-35(2,3)14-13-27-25(29)17-28(34(27,30)31)23-12-10-20(9-11-22-16-26-19-33-22)15-24(23)32-18-21-7-5-4-6-8-21/h4-12,15-17,19,29H,13-14,18H2,1-3H3.
What are the key properties of 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol?
1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol has a molecular weight of 527.74 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-[2-phenylmethoxy-4-[2-(1,3-thiazol-5-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91554064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).