[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid

C21H29N3O6S2 — CID 66705036

IUPAC[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H29N3O6S2/c1-5-15-13-31-20(22-15)17(23-18(25)10-11-19(26)30-21(2,3)4)12-14-6-8-16(9-7-14)24-32(27,28)29/h6-9,13,17,24H,5,10-12H2,1-4H3,(H,23,25)(H,27,28,29)
InChIKeyLJYGCZBQGVHPQD-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.44
Rot. Bonds10

About [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 66705036) has the molecular formula C21H29N3O6S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID66705036
Molecular FormulaC21H29N3O6S2
Molecular Weight483.61 g/mol
Exact Mass483.15
IUPAC Name[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H29N3O6S2/c1-5-15-13-31-20(22-15)17(23-18(25)10-11-19(26)30-21(2,3)4)12-14-6-8-16(9-7-14)24-32(27,28)29/h6-9,13,17,24H,5,10-12H2,1-4H3,(H,23,25)(H,27,28,29)
InChIKeyLJYGCZBQGVHPQD-UHFFFAOYSA-N
XLogP3.44
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid (CID 66705036) is [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid is CCc1csc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCC(=O)OC(C)(C)C)n1.
What is the InChIKey of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is LJYGCZBQGVHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S2/c1-5-15-13-31-20(22-15)17(23-18(25)10-11-19(26)30-21(2,3)4)12-14-6-8-16(9-7-14)24-32(27,28)29/h6-9,13,17,24H,5,10-12H2,1-4H3,(H,23,25)(H,27,28,29).
What are the key properties of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 483.61 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 66705036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).