1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea

C21H37N3O2S — CID 90132298

IUPAC1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea
SMILESC=C1NC(=O)C(CCCCC/C=C\CCCCNC(=O)NCCCCC)S1
InChIInChI=1S/C21H37N3O2S/c1-3-4-13-16-22-21(26)23-17-14-11-9-7-5-6-8-10-12-15-19-20(25)24-18(2)27-19/h5,7,19H,2-4,6,8-17H2,1H3,(H,24,25)(H2,22,23,26)/b7-5-
InChIKeyLVFVYSHZPUDSIA-ALCCZGGFSA-N
MW395.61 g/mol
LogP4.86
Rot. Bonds15

About 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea

1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea (PubChem CID 90132298) has the molecular formula C21H37N3O2S and a molecular weight of 395.61 g/mol. Its IUPAC name is 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea
PubChem CID90132298
Molecular FormulaC21H37N3O2S
Molecular Weight395.61 g/mol
Exact Mass395.26
IUPAC Name1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea
SMILESC=C1NC(=O)C(CCCCC/C=C\CCCCNC(=O)NCCCCC)S1
InChIInChI=1S/C21H37N3O2S/c1-3-4-13-16-22-21(26)23-17-14-11-9-7-5-6-8-10-12-15-19-20(25)24-18(2)27-19/h5,7,19H,2-4,6,8-17H2,1H3,(H,24,25)(H2,22,23,26)/b7-5-
InChIKeyLVFVYSHZPUDSIA-ALCCZGGFSA-N
XLogP4.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea
CID 90132320
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-octadec-9-enyl-3-propylurea
CID 85374995
1-pentyl-3-[(Z)-12-(5-sulfanylidene-1,2,4-oxadiazolidin-3-yl)dodec-5-enyl]urea
CID 118987783
5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione
CID 86296165
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
CID 89036470
N-[(Z)-nonadec-10-enyl]prop-2-enamide
CID 87771405
1-[(E)-11-(5-oxo-4H-1,2,4-oxadiazol-3-yl)undec-5-enyl]-3-pentylurea
CID 136631992
1-butyl-3-octylurea
CID 17269600
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
N-hexyloctadec-9-enamide
CID 57210632

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea?
The IUPAC name of 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea (CID 90132298) is 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea is C=C1NC(=O)C(CCCCC/C=C\CCCCNC(=O)NCCCCC)S1.
What is the InChIKey of 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea?
The InChIKey is LVFVYSHZPUDSIA-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H37N3O2S/c1-3-4-13-16-22-21(26)23-17-14-11-9-7-5-6-8-10-12-15-19-20(25)24-18(2)27-19/h5,7,19H,2-4,6,8-17H2,1H3,(H,24,25)(H2,22,23,26)/b7-5-.
What are the key properties of 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea?
1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea has a molecular weight of 395.61 g/mol, XLogP of 4.86, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-11-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)undec-5-enyl]-3-pentylurea is sourced from PubChem (CID 90132298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).