tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C21H29N3O5S2 — CID 100818442

IUPACtert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN1/C(=N/C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C21H29N3O5S2/c1-5-24-16-12-31(27,28)13-17(16)30-19(24)23-18(25)15(11-14-9-7-6-8-10-14)22-20(26)29-21(2,3)4/h6-10,15-17H,5,11-13H2,1-4H3,(H,22,26)/b23-19-/t15-,16-,17+/m0/s1
InChIKeyPYMYFRCCGAWFTH-UTPWZDMCSA-N
MW467.61 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 100818442) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID100818442
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC Nametert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN1/C(=N/C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C21H29N3O5S2/c1-5-24-16-12-31(27,28)13-17(16)30-19(24)23-18(25)15(11-14-9-7-6-8-10-14)22-20(26)29-21(2,3)4/h6-10,15-17H,5,11-13H2,1-4H3,(H,22,26)/b23-19-/t15-,16-,17+/m0/s1
InChIKeyPYMYFRCCGAWFTH-UTPWZDMCSA-N
XLogP2.24
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(3aR,6aS)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 124765002
tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 100809304
tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98190719
tert-butyl N-[(2S)-1-[[(3aR,6aS)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 124764602
tert-butyl N-[(2S)-1-[[(3aR,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98190920
tert-butyl N-[(2R)-1-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 39878924
tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98190691
tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98192386
tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98191694
tert-butyl N-[1-[[3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43839008
tert-butyl N-[(2R)-1-[[(3aS,6aR)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98190727
tert-butyl N-[(2S)-1-[[(3aR,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98190754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 100818442) is tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCN1/C(=N/C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is PYMYFRCCGAWFTH-UTPWZDMCSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-5-24-16-12-31(27,28)13-17(16)30-19(24)23-18(25)15(11-14-9-7-6-8-10-14)22-20(26)29-21(2,3)4/h6-10,15-17H,5,11-13H2,1-4H3,(H,22,26)/b23-19-/t15-,16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 100818442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).