CID 87850765

C20H17AsFNO5S — CID 87850765

IUPAC—
SMILESCOC(=O)[C@@H]([As])Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C20H17AsFNO5S/c1-27-19(25)14(21)8-11-2-5-13(6-3-11)28-16-7-4-12(9-15(16)22)10-17-18(24)23-20(26)29-17/h2-7,9,14,17H,8,10H2,1H3,(H,23,24,26)/t14-,17?/m0/s1
InChIKeyXWUQBFZMSCVRFW-MBIQTGHCSA-N
MW477.35 g/mol
LogP3.18
Rot. Bonds7

About CID 87850765

CID 87850765 (PubChem CID 87850765) has the molecular formula C20H17AsFNO5S and a molecular weight of 477.35 g/mol.

Molecular Properties

Compound NameCID 87850765
PubChem CID87850765
Molecular FormulaC20H17AsFNO5S
Molecular Weight477.35 g/mol
Exact Mass477.00
IUPAC Name—
SMILESCOC(=O)[C@@H]([As])Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C20H17AsFNO5S/c1-27-19(25)14(21)8-11-2-5-13(6-3-11)28-16-7-4-12(9-15(16)22)10-17-18(24)23-20(26)29-17/h2-7,9,14,17H,8,10H2,1H3,(H,23,24,26)/t14-,17?/m0/s1
InChIKeyXWUQBFZMSCVRFW-MBIQTGHCSA-N
XLogP3.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 142691224
2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 11992263
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-methylphenyl]propanoate
CID 10047414
ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 90798505
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87628718
ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 142773715
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate
CID 22669012
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
CID 11236106

Frequently Asked Questions

What is the IUPAC name of CID 87850765?
The IUPAC name of CID 87850765 (CID 87850765) is not available.
What is the SMILES notation for CID 87850765?
The canonical SMILES for CID 87850765 is COC(=O)[C@@H]([As])Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2F)cc1.
What is the InChIKey of CID 87850765?
The InChIKey is XWUQBFZMSCVRFW-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H17AsFNO5S/c1-27-19(25)14(21)8-11-2-5-13(6-3-11)28-16-7-4-12(9-15(16)22)10-17-18(24)23-20(26)29-17/h2-7,9,14,17H,8,10H2,1H3,(H,23,24,26)/t14-,17?/m0/s1.
What are the key properties of CID 87850765?
CID 87850765 has a molecular weight of 477.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87850765 is sourced from PubChem (CID 87850765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).