[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate

C22H16Cl2N4O3S — CID 135926246

IUPAC[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESNC(=N/N=C\c1c(O)ccc2ccccc12)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C22H16Cl2N4O3S/c23-13-6-7-16(24)17(9-13)28-20(30)10-19(21(28)31)32-22(25)27-26-11-15-14-4-2-1-3-12(14)5-8-18(15)29/h1-9,11,19,29H,10H2,(H2,25,27)/b26-11-/t19-/m0/s1
InChIKeyVDVZHJWKWWVVPB-CEXQZHQISA-N
MW487.37 g/mol
LogP4.57
Rot. Bonds4

About [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate

[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (PubChem CID 135926246) has the molecular formula C22H16Cl2N4O3S and a molecular weight of 487.37 g/mol. Its IUPAC name is [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
PubChem CID135926246
Molecular FormulaC22H16Cl2N4O3S
Molecular Weight487.37 g/mol
Exact Mass486.03
IUPAC Name[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESNC(=N/N=C\c1c(O)ccc2ccccc12)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C22H16Cl2N4O3S/c23-13-6-7-16(24)17(9-13)28-20(30)10-19(21(28)31)32-22(25)27-26-11-15-14-4-2-1-3-12(14)5-8-18(15)29/h1-9,11,19,29H,10H2,(H2,25,27)/b26-11-/t19-/m0/s1
InChIKeyVDVZHJWKWWVVPB-CEXQZHQISA-N
XLogP4.57
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (CID 135926246) is [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is NC(=N/N=C\c1c(O)ccc2ccccc12)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O.
What is the InChIKey of [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The InChIKey is VDVZHJWKWWVVPB-CEXQZHQISA-N. The full InChI is InChI=1S/C22H16Cl2N4O3S/c23-13-6-7-16(24)17(9-13)28-20(30)10-19(21(28)31)32-22(25)27-26-11-15-14-4-2-1-3-12(14)5-8-18(15)29/h1-9,11,19,29H,10H2,(H2,25,27)/b26-11-/t19-/m0/s1.
What are the key properties of [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate has a molecular weight of 487.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135926246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).