[[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

C24H34N4O5S2 — CID 137443548

IUPAC[[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILES[H]N=S(=O)(NC(=O)O)C1=C(C(C)(C)C)N(C(=O)Nc2c3c(cc4c2CCC4)CCC3)C(C(C)(C)O)S1
InChIInChI=1S/C24H34N4O5S2/c1-23(2,3)18-19(35(25,33)27-22(30)31)34-20(24(4,5)32)28(18)21(29)26-17-15-10-6-8-13(15)12-14-9-7-11-16(14)17/h12,20,32H,6-11H2,1-5H3,(H,26,29)(H,30,31)(H2,25,27,33)
InChIKeyMVGCBHNGCBGWSZ-UHFFFAOYSA-N
MW522.69 g/mol
LogP4.79
Rot. Bonds4

About [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

[[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (PubChem CID 137443548) has the molecular formula C24H34N4O5S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.

Molecular Properties

Compound Name[[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
PubChem CID137443548
Molecular FormulaC24H34N4O5S2
Molecular Weight522.69 g/mol
Exact Mass522.20
IUPAC Name[[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILES[H]N=S(=O)(NC(=O)O)C1=C(C(C)(C)C)N(C(=O)Nc2c3c(cc4c2CCC4)CCC3)C(C(C)(C)O)S1
InChIInChI=1S/C24H34N4O5S2/c1-23(2,3)18-19(35(25,33)27-22(30)31)34-20(24(4,5)32)28(18)21(29)26-17-15-10-6-8-13(15)12-14-9-7-11-16(14)17/h12,20,32H,6-11H2,1-5H3,(H,26,29)(H,30,31)(H2,25,27,33)
InChIKeyMVGCBHNGCBGWSZ-UHFFFAOYSA-N
XLogP4.79
TPSA142.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid with MolForge

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Related Compounds

[[(2R)-2-(2-hydroxypropan-2-yl)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
CID 146450725
5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
CID 170717716
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156840085
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
CID 146394383
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-sulfamoylpiperidine-1-carboxamide
CID 166542156
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 166496178
CID 175744007
CID 175744007
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-[amino-[2-(2-hydroxypropan-2-yl)-3-methyl-2H-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-4-yl)urea
CID 146611497
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
CID 146394255
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337

Frequently Asked Questions

What is the IUPAC name of [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The IUPAC name of [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (CID 137443548) is [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.
What is the SMILES notation for [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The canonical SMILES for [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is [H]N=S(=O)(NC(=O)O)C1=C(C(C)(C)C)N(C(=O)Nc2c3c(cc4c2CCC4)CCC3)C(C(C)(C)O)S1.
What is the InChIKey of [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The InChIKey is MVGCBHNGCBGWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S2/c1-23(2,3)18-19(35(25,33)27-22(30)31)34-20(24(4,5)32)28(18)21(29)26-17-15-10-6-8-13(15)12-14-9-7-11-16(14)17/h12,20,32H,6-11H2,1-5H3,(H,26,29)(H,30,31)(H2,25,27,33).
What are the key properties of [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
[[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid has a molecular weight of 522.69 g/mol, XLogP of 4.79, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-tert-butyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-2-(2-hydroxypropan-2-yl)-2H-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is sourced from PubChem (CID 137443548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).