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

C23H22N2O3S2 — CID 57064334

IUPACtrans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)O[C@H](C#N)c2cnc(Cc3ccccc3)s2)[C@@H]1C=C1CCSC1=O
InChIInChI=1S/C23H22N2O3S2/c1-23(2)16(11-15-8-9-29-22(15)27)20(23)21(26)28-17(12-24)18-13-25-19(30-18)10-14-6-4-3-5-7-14/h3-7,11,13,16-17,20H,8-10H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyBDEUIMGDHHYJDY-QKLQHJQFSA-N
MW438.57 g/mol
LogP4.70
Rot. Bonds6

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

trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 57064334) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID57064334
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC Nametrans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)O[C@H](C#N)c2cnc(Cc3ccccc3)s2)[C@@H]1C=C1CCSC1=O
InChIInChI=1S/C23H22N2O3S2/c1-23(2)16(11-15-8-9-29-22(15)27)20(23)21(26)28-17(12-24)18-13-25-19(30-18)10-14-6-4-3-5-7-14/h3-7,11,13,16-17,20H,8-10H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyBDEUIMGDHHYJDY-QKLQHJQFSA-N
XLogP4.70
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.70
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-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (CID 57064334) is trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)O[C@H](C#N)c2cnc(Cc3ccccc3)s2)[C@@H]1C=C1CCSC1=O.
What is the InChIKey of trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is BDEUIMGDHHYJDY-QKLQHJQFSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-23(2)16(11-15-8-9-29-22(15)27)20(23)21(26)28-17(12-24)18-13-25-19(30-18)10-14-6-4-3-5-7-14/h3-7,11,13,16-17,20H,8-10H2,1-2H3/t16-,17+,20-/m0/s1.
What are the key properties of trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(R)-(2-benzyl-1,3-thiazol-5-yl)-cyanomethyl] (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57064334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).