S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate

C21H17F3IN3O2S — CID 153393085

IUPACS-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
SMILESCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)SI)cn3-c2ccc(F)cc2F)CCN1
InChIInChI=1S/C21H17F3IN3O2S/c1-11-9-27(5-4-26-11)19-8-18-13(7-16(19)24)20(29)14(21(30)31-25)10-28(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,26H,4-5,9H2,1H3
InChIKeyMXSAPKCUGWIMRA-UHFFFAOYSA-N
MW559.35 g/mol
LogP4.43
Rot. Bonds3

About S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate

S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate (PubChem CID 153393085) has the molecular formula C21H17F3IN3O2S and a molecular weight of 559.35 g/mol. Its IUPAC name is S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate.

Molecular Properties

Compound NameS-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
PubChem CID153393085
Molecular FormulaC21H17F3IN3O2S
Molecular Weight559.35 g/mol
Exact Mass559.00
IUPAC NameS-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
SMILESCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)SI)cn3-c2ccc(F)cc2F)CCN1
InChIInChI=1S/C21H17F3IN3O2S/c1-11-9-27(5-4-26-11)19-8-18-13(7-16(19)24)20(29)14(21(30)31-25)10-28(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,26H,4-5,9H2,1H3
InChIKeyMXSAPKCUGWIMRA-UHFFFAOYSA-N
XLogP4.43
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 174805970
1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 170455949
6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 18985320
1-(2,4-difluorophenyl)-7-[3-[(1S)-1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67913417
6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-quinolin-3-ylquinoline-3-carboxylic acid
CID 10646373
1-(2,4-difluorophenyl)-7-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19883281
1-(2,4-difluorophenyl)-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56978082
1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54251230
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247
1-(2,4-difluorophenyl)-6-fluoro-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 5061933
7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70415530

Frequently Asked Questions

What is the IUPAC name of S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
The IUPAC name of S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate (CID 153393085) is S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate.
What is the SMILES notation for S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
The canonical SMILES for S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate is CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)SI)cn3-c2ccc(F)cc2F)CCN1.
What is the InChIKey of S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
The InChIKey is MXSAPKCUGWIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3IN3O2S/c1-11-9-27(5-4-26-11)19-8-18-13(7-16(19)24)20(29)14(21(30)31-25)10-28(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,26H,4-5,9H2,1H3.
What are the key properties of S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate?
S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate has a molecular weight of 559.35 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate is sourced from PubChem (CID 153393085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).