benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

C24H24N4O3S2 — CID 90265858

IUPACbenzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESO=C(NC1NC2(c3cncs3)CN(C(=O)OCc3ccccc3)CC2CS1)c1ccccc1
InChIInChI=1S/C24H24N4O3S2/c29-21(18-9-5-2-6-10-18)26-22-27-24(20-11-25-16-33-20)15-28(12-19(24)14-32-22)23(30)31-13-17-7-3-1-4-8-17/h1-11,16,19,22,27H,12-15H2,(H,26,29)
InChIKeyINKLQRHITIDERJ-UHFFFAOYSA-N
MW480.62 g/mol
LogP3.66
Rot. Bonds5

About benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (PubChem CID 90265858) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
PubChem CID90265858
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Namebenzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESO=C(NC1NC2(c3cncs3)CN(C(=O)OCc3ccccc3)CC2CS1)c1ccccc1
InChIInChI=1S/C24H24N4O3S2/c29-21(18-9-5-2-6-10-18)26-22-27-24(20-11-25-16-33-20)15-28(12-19(24)14-32-22)23(30)31-13-17-7-3-1-4-8-17/h1-11,16,19,22,27H,12-15H2,(H,26,29)
InChIKeyINKLQRHITIDERJ-UHFFFAOYSA-N
XLogP3.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate with MolForge

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Related Compounds

benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
CID 90402012
2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
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benzyl 3-(methylamino)azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The IUPAC name of benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (CID 90265858) is benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.
What is the SMILES notation for benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The canonical SMILES for benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is O=C(NC1NC2(c3cncs3)CN(C(=O)OCc3ccccc3)CC2CS1)c1ccccc1.
What is the InChIKey of benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The InChIKey is INKLQRHITIDERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c29-21(18-9-5-2-6-10-18)26-22-27-24(20-11-25-16-33-20)15-28(12-19(24)14-32-22)23(30)31-13-17-7-3-1-4-8-17/h1-11,16,19,22,27H,12-15H2,(H,26,29).
What are the key properties of benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate has a molecular weight of 480.62 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is sourced from PubChem (CID 90265858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).