[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

C25H28N4O5S — CID 40835000

IUPAC[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)CCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)29-23(30)14-22(24(29)31)35-25(26)28-27-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H2,26,28)/b27-16-/t22-/m0/s1
InChIKeyJWKSIJHPJZIMEZ-VPZZRGLESA-N
MW496.59 g/mol
LogP3.89
Rot. Bonds9

About [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (PubChem CID 40835000) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
PubChem CID40835000
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)CCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)29-23(30)14-22(24(29)31)35-25(26)28-27-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H2,26,28)/b27-16-/t22-/m0/s1
InChIKeyJWKSIJHPJZIMEZ-VPZZRGLESA-N
XLogP3.89
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (CID 40835000) is [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is CCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C(/C)CCc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The InChIKey is JWKSIJHPJZIMEZ-VPZZRGLESA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)29-23(30)14-22(24(29)31)35-25(26)28-27-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H2,26,28)/b27-16-/t22-/m0/s1.
What are the key properties of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate has a molecular weight of 496.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is sourced from PubChem (CID 40835000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).