2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide

C21H27N3O4S2 — CID 160546933

IUPAC2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
SMILES[H]N=S(=O)(NC(=O)Cc1c2c(cc3c1CCC3)CCC2)c1sc(C(C)(C)O)nc1CO
InChIInChI=1S/C21H27N3O4S2/c1-21(2,27)20-23-17(11-25)19(29-20)30(22,28)24-18(26)10-16-14-7-3-5-12(14)9-13-6-4-8-15(13)16/h9,25,27H,3-8,10-11H2,1-2H3,(H2,22,24,26,28)
InChIKeyUOKJPDVSENHTEU-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.52
Rot. Bonds6

About 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide (PubChem CID 160546933) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
PubChem CID160546933
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
SMILES[H]N=S(=O)(NC(=O)Cc1c2c(cc3c1CCC3)CCC2)c1sc(C(C)(C)O)nc1CO
InChIInChI=1S/C21H27N3O4S2/c1-21(2,27)20-23-17(11-25)19(29-20)30(22,28)24-18(26)10-16-14-7-3-5-12(14)9-13-6-4-8-15(13)16/h9,25,27H,3-8,10-11H2,1-2H3,(H2,22,24,26,28)
InChIKeyUOKJPDVSENHTEU-UHFFFAOYSA-N
XLogP2.52
TPSA123.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide (CID 160546933) is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide is [H]N=S(=O)(NC(=O)Cc1c2c(cc3c1CCC3)CCC2)c1sc(C(C)(C)O)nc1CO.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
The InChIKey is UOKJPDVSENHTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-21(2,27)20-23-17(11-25)19(29-20)30(22,28)24-18(26)10-16-14-7-3-5-12(14)9-13-6-4-8-15(13)16/h9,25,27H,3-8,10-11H2,1-2H3,(H2,22,24,26,28).
What are the key properties of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide is sourced from PubChem (CID 160546933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).