5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid

C22H24N4O6S — CID 136693073

IUPAC5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)NC(=O)CCN(/N=C\c1ccc(O)c(C(=O)O)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H24N4O6S/c1-22(2,3)24-19(28)10-11-26(20-15-6-4-5-7-18(15)33(31,32)25-20)23-13-14-8-9-17(27)16(12-14)21(29)30/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,28)(H,29,30)/b23-13-
InChIKeyWBAZZTSVAWPYMK-QRVIBDJDSA-N
MW472.52 g/mol
LogP2.18
Rot. Bonds6

About 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid

5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid (PubChem CID 136693073) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
PubChem CID136693073
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)NC(=O)CCN(/N=C\c1ccc(O)c(C(=O)O)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H24N4O6S/c1-22(2,3)24-19(28)10-11-26(20-15-6-4-5-7-18(15)33(31,32)25-20)23-13-14-8-9-17(27)16(12-14)21(29)30/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,28)(H,29,30)/b23-13-
InChIKeyWBAZZTSVAWPYMK-QRVIBDJDSA-N
XLogP2.18
TPSA148.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid (CID 136693073) is 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid is CC(C)(C)NC(=O)CCN(/N=C\c1ccc(O)c(C(=O)O)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid?
The InChIKey is WBAZZTSVAWPYMK-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-22(2,3)24-19(28)10-11-26(20-15-6-4-5-7-18(15)33(31,32)25-20)23-13-14-8-9-17(27)16(12-14)21(29)30/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,28)(H,29,30)/b23-13-.
What are the key properties of 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid?
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid has a molecular weight of 472.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136693073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).