(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C17H18ClNO5S — CID 7822854

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)OCc1cc(Cl)cc3c1OCOC3)CS2
InChIInChI=1S/C17H18ClNO5S/c1-17-3-2-14(20)19(17)13(8-25-17)16(21)23-7-11-5-12(18)4-10-6-22-9-24-15(10)11/h4-5,13H,2-3,6-9H2,1H3/t13-,17+/m0/s1
InChIKeyQTTZGKAWLSDVJH-SUMWQHHRSA-N
MW383.85 g/mol
LogP2.70
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7822854) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7822854
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)OCc1cc(Cl)cc3c1OCOC3)CS2
InChIInChI=1S/C17H18ClNO5S/c1-17-3-2-14(20)19(17)13(8-25-17)16(21)23-7-11-5-12(18)4-10-6-22-9-24-15(10)11/h4-5,13H,2-3,6-9H2,1H3/t13-,17+/m0/s1
InChIKeyQTTZGKAWLSDVJH-SUMWQHHRSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7822854) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@@]12CCC(=O)N1[C@H](C(=O)OCc1cc(Cl)cc3c1OCOC3)CS2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is QTTZGKAWLSDVJH-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-17-3-2-14(20)19(17)13(8-25-17)16(21)23-7-11-5-12(18)4-10-6-22-9-24-15(10)11/h4-5,13H,2-3,6-9H2,1H3/t13-,17+/m0/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 383.85 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7822854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).