cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C20H23NO3S — CID 57224809

IUPACcis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)OCc2cnc(Oc3ccccc3)s2)C1(C)C
InChIInChI=1S/C20H23NO3S/c1-13(2)10-16-17(20(16,3)4)18(22)23-12-15-11-21-19(25-15)24-14-8-6-5-7-9-14/h5-11,16-17H,12H2,1-4H3/t16-,17+/m1/s1
InChIKeyQHUWQSMOESSGGH-SJORKVTESA-N
MW357.48 g/mol
LogP5.22
Rot. Bonds6

About cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 57224809) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID57224809
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namecis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)OCc2cnc(Oc3ccccc3)s2)C1(C)C
InChIInChI=1S/C20H23NO3S/c1-13(2)10-16-17(20(16,3)4)18(22)23-12-15-11-21-19(25-15)24-14-8-6-5-7-9-14/h5-11,16-17H,12H2,1-4H3/t16-,17+/m1/s1
InChIKeyQHUWQSMOESSGGH-SJORKVTESA-N
XLogP5.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 57116472
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 97254444
(3-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
trans-furan-2-ylmethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 57264655
(3-methylquinoxalin-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 56809522
(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 20571112
cis-(4-methyl-1,2,5-oxadiazol-3-yl)methyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 99810812
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 56798455
ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate
CID 94871182
2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 11174286

Frequently Asked Questions

What is the IUPAC name of cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 57224809) is cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cnc(Oc3ccccc3)s2)C1(C)C.
What is the InChIKey of cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is QHUWQSMOESSGGH-SJORKVTESA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13(2)10-16-17(20(16,3)4)18(22)23-12-15-11-21-19(25-15)24-14-8-6-5-7-9-14/h5-11,16-17H,12H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57224809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).