1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C21H18N2O3S2 — CID 7978837

IUPAC1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C21H18N2O3S2/c24-19-10-11-21(14-6-2-1-3-7-14)23(19)16(13-27-21)20(25)26-12-18-22-15-8-4-5-9-17(15)28-18/h1-9,16H,10-13H2/t16-,21+/m1/s1
InChIKeyDHGJLXYRQUBEDQ-IERDGZPVSA-N
MW410.52 g/mol
LogP3.93
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7978837) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7978837
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C21H18N2O3S2/c24-19-10-11-21(14-6-2-1-3-7-14)23(19)16(13-27-21)20(25)26-12-18-22-15-8-4-5-9-17(15)28-18/h1-9,16H,10-13H2/t16-,21+/m1/s1
InChIKeyDHGJLXYRQUBEDQ-IERDGZPVSA-N
XLogP3.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
[2-(dimethylamino)-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978944
[2-oxo-2-(propylamino)ethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979065
2-(4-chlorophenoxy)ethyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978886
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978865
(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979137
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581092
[2-(2-methoxyethylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979015
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978921
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978869
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2482390
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7978837) is 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is O=C(OCc1nc2ccccc2s1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is DHGJLXYRQUBEDQ-IERDGZPVSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c24-19-10-11-21(14-6-2-1-3-7-14)23(19)16(13-27-21)20(25)26-12-18-22-15-8-4-5-9-17(15)28-18/h1-9,16H,10-13H2/t16-,21+/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7978837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).