tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate

C18H23N5O4S — CID 129275063

IUPACtert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1C2C1=NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N5O4S/c1-5-8-26-23-11-9-22(16(23)24)13(12-14(11)28-10-20-12)15-19-6-7-21(15)17(25)27-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3/t11-,13?/m0/s1
InChIKeyCLAOXSWYBXXUKO-AMGKYWFPSA-N
MW405.48 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 129275063) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID129275063
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Nametert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1C2C1=NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N5O4S/c1-5-8-26-23-11-9-22(16(23)24)13(12-14(11)28-10-20-12)15-19-6-7-21(15)17(25)27-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3/t11-,13?/m0/s1
InChIKeyCLAOXSWYBXXUKO-AMGKYWFPSA-N
XLogP2.74
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1R,7S)-7-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one;2,2,2-trifluoroacetate
CID 141632562
(1S)-7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one;2,2,2-trifluoroacetic acid
CID 173695895
(1S,7S)-7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one;2,2,2-trifluoroacetic acid
CID 173695900
tert-butyl 2-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
CID 129275062
Tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate
CID 129275064
(1S,7S)-7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129275103
tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate
CID 129307338
(1S)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129307342
7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129307346
tert-butyl 2-[(7R)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
CID 129307347
7-Methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129309107
(7S)-7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129309192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate (CID 129275063) is tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate is C=CCON1C(=O)N2C[C@H]1c1scnc1C2C1=NCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is CLAOXSWYBXXUKO-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-5-8-26-23-11-9-22(16(23)24)13(12-14(11)28-10-20-12)15-19-6-7-21(15)17(25)27-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3/t11-,13?/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 129275063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).