trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

C21H21NO4S2 — CID 57116472

IUPACtrans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2cnc(Oc3ccccc3)s2)[C@@H]1C=C1CCSC1=O
InChIInChI=1S/C21H21NO4S2/c1-21(2)16(10-13-8-9-27-19(13)24)17(21)18(23)25-12-15-11-22-20(28-15)26-14-6-4-3-5-7-14/h3-7,10-11,16-17H,8-9,12H2,1-2H3/t16-,17-/m0/s1
InChIKeySSTPZYQQJRITMP-IRXDYDNUSA-N
MW415.54 g/mol
LogP4.84
Rot. Bonds6

About trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 57116472) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID57116472
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Nametrans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2cnc(Oc3ccccc3)s2)[C@@H]1C=C1CCSC1=O
InChIInChI=1S/C21H21NO4S2/c1-21(2)16(10-13-8-9-27-19(13)24)17(21)18(23)25-12-15-11-22-20(28-15)26-14-6-4-3-5-7-14/h3-7,10-11,16-17H,8-9,12H2,1-2H3/t16-,17-/m0/s1
InChIKeySSTPZYQQJRITMP-IRXDYDNUSA-N
XLogP4.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of 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) is trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2cnc(Oc3ccccc3)s2)[C@@H]1C=C1CCSC1=O.
What is the InChIKey of trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is SSTPZYQQJRITMP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-21(2)16(10-13-8-9-27-19(13)24)17(21)18(23)25-12-15-11-22-20(28-15)26-14-6-4-3-5-7-14/h3-7,10-11,16-17H,8-9,12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57116472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).