methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium

C21H22N3O5S+ — CID 123239953

IUPACmethoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium
SMILESCO[N+](=O)c1ccc(OC(=O)N=C2SCC(=O)N2c2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C21H22N3O5S/c1-13(2)17-10-5-14(3)11-18(17)23-19(25)12-30-20(23)22-21(26)29-16-8-6-15(7-9-16)24(27)28-4/h5-11,13H,12H2,1-4H3/q+1
InChIKeyQYMVBSZBMZMOFT-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.73
Rot. Bonds5

About methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium

methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium (PubChem CID 123239953) has the molecular formula C21H22N3O5S+ and a molecular weight of 428.49 g/mol. Its IUPAC name is methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium.

Molecular Properties

Compound Namemethoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium
PubChem CID123239953
Molecular FormulaC21H22N3O5S+
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Namemethoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium
SMILESCO[N+](=O)c1ccc(OC(=O)N=C2SCC(=O)N2c2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C21H22N3O5S/c1-13(2)17-10-5-14(3)11-18(17)23-19(25)12-30-20(23)22-21(26)29-16-8-6-15(7-9-16)24(27)28-4/h5-11,13H,12H2,1-4H3/q+1
InChIKeyQYMVBSZBMZMOFT-UHFFFAOYSA-N
XLogP4.73
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxyamino)phenyl] (NZ)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
CID 144727669
(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-propan-2-ylurea
CID 170761976
[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 163283598
(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea
CID 154675736
(2Z)-2-[(E)-ethylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
CID 166930789
1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea
CID 171926225
2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
CID 90404131
1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea
CID 158579279
1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea
CID 162066363
[2-chloro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] (NZ)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
CID 162466225
(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea
CID 137374545
(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea
CID 154675762

Frequently Asked Questions

What is the IUPAC name of methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium?
The IUPAC name of methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium (CID 123239953) is methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium.
What is the SMILES notation for methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium?
The canonical SMILES for methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium is CO[N+](=O)c1ccc(OC(=O)N=C2SCC(=O)N2c2cc(C)ccc2C(C)C)cc1.
What is the InChIKey of methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium?
The InChIKey is QYMVBSZBMZMOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O5S/c1-13(2)17-10-5-14(3)11-18(17)23-19(25)12-30-20(23)22-21(26)29-16-8-6-15(7-9-16)24(27)28-4/h5-11,13H,12H2,1-4H3/q+1.
What are the key properties of methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium?
methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium has a molecular weight of 428.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[4-[[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyloxy]phenyl]-oxoazanium is sourced from PubChem (CID 123239953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).