N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide

C15H19N5O2S — CID 6223227

IUPACN-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/N=C(\C(=O)N2CCCC2)C(N)=S)cc1
InChIInChI=1S/C15H19N5O2S/c1-10(21)17-11-4-6-12(7-5-11)18-19-13(14(16)23)15(22)20-8-2-3-9-20/h4-7,18H,2-3,8-9H2,1H3,(H2,16,23)(H,17,21)/b19-13-
InChIKeyXDGAXXZYKHRBOW-UYRXBGFRSA-N
MW333.42 g/mol
LogP1.32
Rot. Bonds5

About N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide

N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide (PubChem CID 6223227) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide
PubChem CID6223227
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC NameN-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/N=C(\C(=O)N2CCCC2)C(N)=S)cc1
InChIInChI=1S/C15H19N5O2S/c1-10(21)17-11-4-6-12(7-5-11)18-19-13(14(16)23)15(22)20-8-2-3-9-20/h4-7,18H,2-3,8-9H2,1H3,(H2,16,23)(H,17,21)/b19-13-
InChIKeyXDGAXXZYKHRBOW-UYRXBGFRSA-N
XLogP1.32
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-chlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 6389425
4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide
CID 6223267
2-[(2-methylphenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 4873353
(2Z)-2-[(2-fluorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 6223188
(2Z)-2-[(3-chloro-2-methylphenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 6223114
(2Z)-2-[(3,4-dimethylphenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide
CID 6223223
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
N-(4-chlorophenyl)-2-oxo-2-piperidin-1-ylethanehydrazonoyl chloride
CID 76545643
N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
CID 108952717
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
1-[(4-bromophenyl)hydrazinylidene]-1-piperidin-1-ylpropan-2-one
CID 830626
(4-acetamidophenyl)methyl piperidine-1-carboxylate
CID 67794998

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide?
The IUPAC name of N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide (CID 6223227) is N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide is CC(=O)Nc1ccc(N/N=C(\C(=O)N2CCCC2)C(N)=S)cc1.
What is the InChIKey of N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide?
The InChIKey is XDGAXXZYKHRBOW-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-10(21)17-11-4-6-12(7-5-11)18-19-13(14(16)23)15(22)20-8-2-3-9-20/h4-7,18H,2-3,8-9H2,1H3,(H2,16,23)(H,17,21)/b19-13-.
What are the key properties of N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide?
N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide has a molecular weight of 333.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E)-2-(1-amino-3-oxo-3-pyrrolidin-1-yl-1-sulfanylidenepropan-2-ylidene)hydrazinyl]phenyl]acetamide is sourced from PubChem (CID 6223227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).