CID 140522168

C27H33N4O5SSi — CID 140522168

IUPAC—
SMILESCOC(=O)N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1ccc(C(C)(C)C)c(OC)c1O[Si](C)C
InChIInChI=1S/C27H33N4O5SSi/c1-16-28-24(31-35-16)17-10-12-18(13-11-17)29-21(25(37-7)30-26(32)34-6)19-14-15-20(27(2,3)4)23(33-5)22(19)36-38(8)9/h10-15H,1-9H3/b29-21-,30-25?
InChIKeyYTSAGOYIQISBBS-ZIRPROKMSA-N
MW553.74 g/mol
LogP6.63
Rot. Bonds7

About CID 140522168

CID 140522168 (PubChem CID 140522168) has the molecular formula C27H33N4O5SSi and a molecular weight of 553.74 g/mol.

Molecular Properties

Compound NameCID 140522168
PubChem CID140522168
Molecular FormulaC27H33N4O5SSi
Molecular Weight553.74 g/mol
Exact Mass553.19
IUPAC Name—
SMILESCOC(=O)N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1ccc(C(C)(C)C)c(OC)c1O[Si](C)C
InChIInChI=1S/C27H33N4O5SSi/c1-16-28-24(31-35-16)17-10-12-18(13-11-17)29-21(25(37-7)30-26(32)34-6)19-14-15-20(27(2,3)4)23(33-5)22(19)36-38(8)9/h10-15H,1-9H3/b29-21-,30-25?
InChIKeyYTSAGOYIQISBBS-ZIRPROKMSA-N
XLogP6.63
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59517416
methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516934
methyl (1Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59517069
methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 87267681
methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516901
[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid
CID 162076938
methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 147820182
[2-(8-ethyl-4H-1,3-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid
CID 152717715
N-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]phenyl]acetamide
CID 890855
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877601

Frequently Asked Questions

What is the IUPAC name of CID 140522168?
The IUPAC name of CID 140522168 (CID 140522168) is not available.
What is the SMILES notation for CID 140522168?
The canonical SMILES for CID 140522168 is COC(=O)N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1ccc(C(C)(C)C)c(OC)c1O[Si](C)C.
What is the InChIKey of CID 140522168?
The InChIKey is YTSAGOYIQISBBS-ZIRPROKMSA-N. The full InChI is InChI=1S/C27H33N4O5SSi/c1-16-28-24(31-35-16)17-10-12-18(13-11-17)29-21(25(37-7)30-26(32)34-6)19-14-15-20(27(2,3)4)23(33-5)22(19)36-38(8)9/h10-15H,1-9H3/b29-21-,30-25?.
What are the key properties of CID 140522168?
CID 140522168 has a molecular weight of 553.74 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140522168 is sourced from PubChem (CID 140522168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).