S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate

C16H13N3O4S — CID 135403529

IUPACS-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate
SMILESCOc1ccc2c(c1)=C/C(=C/c1[nH]c(SC(C)=O)nc1O)C(=O)N=2
InChIInChI=1S/C16H13N3O4S/c1-8(20)24-16-18-13(15(22)19-16)7-10-5-9-6-11(23-2)3-4-12(9)17-14(10)21/h3-7,22H,1-2H3,(H,18,19)/b10-7-
InChIKeyCBFRUJPUVLRQQH-YFHOEESVSA-N
MW343.36 g/mol
LogP0.79
Rot. Bonds3

About S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate

S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate (PubChem CID 135403529) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate
PubChem CID135403529
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameS-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate
SMILESCOc1ccc2c(c1)=C/C(=C/c1[nH]c(SC(C)=O)nc1O)C(=O)N=2
InChIInChI=1S/C16H13N3O4S/c1-8(20)24-16-18-13(15(22)19-16)7-10-5-9-6-11(23-2)3-4-12(9)17-14(10)21/h3-7,22H,1-2H3,(H,18,19)/b10-7-
InChIKeyCBFRUJPUVLRQQH-YFHOEESVSA-N
XLogP0.79
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.79
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'}

Analyze S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate 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 S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate?
The IUPAC name of S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate (CID 135403529) is S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate.
What is the SMILES notation for S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate?
The canonical SMILES for S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate is COc1ccc2c(c1)=C/C(=C/c1[nH]c(SC(C)=O)nc1O)C(=O)N=2.
What is the InChIKey of S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate?
The InChIKey is CBFRUJPUVLRQQH-YFHOEESVSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-8(20)24-16-18-13(15(22)19-16)7-10-5-9-6-11(23-2)3-4-12(9)17-14(10)21/h3-7,22H,1-2H3,(H,18,19)/b10-7-.
What are the key properties of S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate?
S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate has a molecular weight of 343.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate is sourced from PubChem (CID 135403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).