N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide

C21H19ClN4O3S — CID 44610100

IUPACN-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C21H19ClN4O3S/c22-16-3-1-2-14(11-17-20(28)25-21(29)30-17)19(16)26-9-6-15(12-26)24-18(27)10-13-4-7-23-8-5-13/h1-5,7-8,11,15H,6,9-10,12H2,(H,24,27)(H,25,28,29)/b17-11-/t15-/m0/s1
InChIKeyDGFOYAGXKGPDEC-ZCQLHAAUSA-N
MW442.93 g/mol
LogP3.00
Rot. Bonds5

About N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide

N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide (PubChem CID 44610100) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide
PubChem CID44610100
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC NameN-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C21H19ClN4O3S/c22-16-3-1-2-14(11-17-20(28)25-21(29)30-17)19(16)26-9-6-15(12-26)24-18(27)10-13-4-7-23-8-5-13/h1-5,7-8,11,15H,6,9-10,12H2,(H,24,27)(H,25,28,29)/b17-11-/t15-/m0/s1
InChIKeyDGFOYAGXKGPDEC-ZCQLHAAUSA-N
XLogP3.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide (CID 44610100) is N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide is O=C(Cc1ccncc1)N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide?
The InChIKey is DGFOYAGXKGPDEC-ZCQLHAAUSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-16-3-1-2-14(11-17-20(28)25-21(29)30-17)19(16)26-9-6-15(12-26)24-18(27)10-13-4-7-23-8-5-13/h1-5,7-8,11,15H,6,9-10,12H2,(H,24,27)(H,25,28,29)/b17-11-/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide?
N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide has a molecular weight of 442.93 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 44610100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).