[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid

C32H32ClNO6S — CID 159825106

IUPAC[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid
SMILESO=C(CCCCc1ccccc1)Oc1cccc(/C=C2\SC(=O)NC2=O)c1Cl.O=C(O)CCCCc1ccccc1
InChIInChI=1S/C21H18ClNO4S.C11H14O2/c22-19-15(13-17-20(25)23-21(26)28-17)10-6-11-16(19)27-18(24)12-5-4-9-14-7-2-1-3-8-14;12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,23,25,26);1-3,6-7H,4-5,8-9H2,(H,12,13)/b17-13-;
InChIKeyNMSSYGFWMNXFTC-VSORCOHTSA-N
MW594.13 g/mol
LogP7.47
Rot. Bonds12

About [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid

[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid (PubChem CID 159825106) has the molecular formula C32H32ClNO6S and a molecular weight of 594.13 g/mol. Its IUPAC name is [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid.

Molecular Properties

Compound Name[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid
PubChem CID159825106
Molecular FormulaC32H32ClNO6S
Molecular Weight594.13 g/mol
Exact Mass593.16
IUPAC Name[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid
SMILESO=C(CCCCc1ccccc1)Oc1cccc(/C=C2\SC(=O)NC2=O)c1Cl.O=C(O)CCCCc1ccccc1
InChIInChI=1S/C21H18ClNO4S.C11H14O2/c22-19-15(13-17-20(25)23-21(26)28-17)10-6-11-16(19)27-18(24)12-5-4-9-14-7-2-1-3-8-14;12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,23,25,26);1-3,6-7H,4-5,8-9H2,(H,12,13)/b17-13-;
InChIKeyNMSSYGFWMNXFTC-VSORCOHTSA-N
XLogP7.47
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.13
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid?
The IUPAC name of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid (CID 159825106) is [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid.
What is the SMILES notation for [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid?
The canonical SMILES for [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid is O=C(CCCCc1ccccc1)Oc1cccc(/C=C2\SC(=O)NC2=O)c1Cl.O=C(O)CCCCc1ccccc1.
What is the InChIKey of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid?
The InChIKey is NMSSYGFWMNXFTC-VSORCOHTSA-N. The full InChI is InChI=1S/C21H18ClNO4S.C11H14O2/c22-19-15(13-17-20(25)23-21(26)28-17)10-6-11-16(19)27-18(24)12-5-4-9-14-7-2-1-3-8-14;12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,23,25,26);1-3,6-7H,4-5,8-9H2,(H,12,13)/b17-13-;.
What are the key properties of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid?
[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid has a molecular weight of 594.13 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid is sourced from PubChem (CID 159825106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).