CID 87878385

C22H20AsF3NO3S — CID 87878385

IUPAC—
SMILESCOC(=O)COc1ccc([As]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C22H20AsF3NO3S/c1-13-10-17(8-9-18(13)30-12-20(28)29-3)23-11-19-14(2)27-21(31-19)15-4-6-16(7-5-15)22(24,25)26/h4-10H,11-12H2,1-3H3
InChIKeyJGDODQOKAPHISZ-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.53
Rot. Bonds7

About CID 87878385

CID 87878385 (PubChem CID 87878385) has the molecular formula C22H20AsF3NO3S and a molecular weight of 510.39 g/mol.

Molecular Properties

Compound NameCID 87878385
PubChem CID87878385
Molecular FormulaC22H20AsF3NO3S
Molecular Weight510.39 g/mol
Exact Mass510.03
IUPAC Name—
SMILESCOC(=O)COc1ccc([As]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C22H20AsF3NO3S/c1-13-10-17(8-9-18(13)30-12-20(28)29-3)23-11-19-14(2)27-21(31-19)15-4-6-16(7-5-15)22(24,25)26/h4-10H,11-12H2,1-3H3
InChIKeyJGDODQOKAPHISZ-UHFFFAOYSA-N
XLogP4.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
CID 71464601
2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
CID 11317226
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid
CID 91084605
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738

Frequently Asked Questions

What is the IUPAC name of CID 87878385?
The IUPAC name of CID 87878385 (CID 87878385) is not available.
What is the SMILES notation for CID 87878385?
The canonical SMILES for CID 87878385 is COC(=O)COc1ccc([As]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of CID 87878385?
The InChIKey is JGDODQOKAPHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20AsF3NO3S/c1-13-10-17(8-9-18(13)30-12-20(28)29-3)23-11-19-14(2)27-21(31-19)15-4-6-16(7-5-15)22(24,25)26/h4-10H,11-12H2,1-3H3.
What are the key properties of CID 87878385?
CID 87878385 has a molecular weight of 510.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87878385 is sourced from PubChem (CID 87878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).