methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate

C20H16N2O4S — CID 89449094

IUPACmethyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4nnsc4OC=O)cc3)cc2)CC1
InChIInChI=1S/C20H16N2O4S/c1-25-19(24)20(10-11-20)16-8-6-14(7-9-16)13-2-4-15(5-3-13)17-18(26-12-23)27-22-21-17/h2-9,12H,10-11H2,1H3
InChIKeyHTVWOKYKNZVENE-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.61
Rot. Bonds6

About methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 89449094) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID89449094
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Namemethyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4nnsc4OC=O)cc3)cc2)CC1
InChIInChI=1S/C20H16N2O4S/c1-25-19(24)20(10-11-20)16-8-6-14(7-9-16)13-2-4-15(5-3-13)17-18(26-12-23)27-22-21-17/h2-9,12H,10-11H2,1H3
InChIKeyHTVWOKYKNZVENE-UHFFFAOYSA-N
XLogP3.61
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89411850
CID 89411850
5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 71266196
5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 144533911
1-[4-[4-[5-[[(1R)-1-phenylpropoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533999
1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89449096
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266635
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 1-[4-[4-(3-amino-2-propan-2-yl-2H-pyrrol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 89449181
methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265459
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934
methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 123319492

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 89449094) is methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4nnsc4OC=O)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is HTVWOKYKNZVENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-25-19(24)20(10-11-20)16-8-6-14(7-9-16)13-2-4-15(5-3-13)17-18(26-12-23)27-22-21-17/h2-9,12H,10-11H2,1H3.
What are the key properties of methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89449094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).