N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide

C22H19ClN2O3S — CID 24539147

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H19ClN2O3S/c23-17-8-6-16(7-9-17)22(10-11-22)20(27)24-12-13-25-19(26)18(29-21(25)28)14-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,24,27)/b18-14-
InChIKeyJFRXPOHQDZSTHT-JXAWBTAJSA-N
MW426.93 g/mol
LogP4.22
Rot. Bonds6

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 24539147) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
PubChem CID24539147
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H19ClN2O3S/c23-17-8-6-16(7-9-17)22(10-11-22)20(27)24-12-13-25-19(26)18(29-21(25)28)14-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,24,27)/b18-14-
InChIKeyJFRXPOHQDZSTHT-JXAWBTAJSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide (CID 24539147) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide is O=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is JFRXPOHQDZSTHT-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c23-17-8-6-16(7-9-17)22(10-11-22)20(27)24-12-13-25-19(26)18(29-21(25)28)14-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,24,27)/b18-14-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24539147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).