2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

C19H19ClN2O4S — CID 20996951

IUPAC2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl
InChIInChI=1S/C19H19ClN2O4S/c20-17-13-15(22-18(23)10-12-27(22,25)26)8-9-16(17)19(24)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,21,24)
InChIKeyKZGRBRQEUZUIQM-UHFFFAOYSA-N
MW406.89 g/mol
LogP2.77
Rot. Bonds6

About 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 20996951) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID20996951
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl
InChIInChI=1S/C19H19ClN2O4S/c20-17-13-15(22-18(23)10-12-27(22,25)26)8-9-16(17)19(24)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,21,24)
InChIKeyKZGRBRQEUZUIQM-UHFFFAOYSA-N
XLogP2.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 20996951) is 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is O=C(NCCCc1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is KZGRBRQEUZUIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-17-13-15(22-18(23)10-12-27(22,25)26)8-9-16(17)19(24)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,21,24).
What are the key properties of 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 406.89 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 20996951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).