(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate

C10H9NO5S-2 — CID 102470659

IUPAC(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCC1(C)S[C@@H]2C(C(=O)[O-])=CC(=O)N2[C@H]1C(=O)[O-]
InChIInChI=1S/C10H11NO5S/c1-10(2)6(9(15)16)11-5(12)3-4(8(13)14)7(11)17-10/h3,6-7H,1-2H3,(H,13,14)(H,15,16)/p-2/t6-,7+/m0/s1
InChIKeyXSSZGFUMGYAQFA-NKWVEPMBSA-L
MW255.25 g/mol
LogP-2.53
Rot. Bonds2

About (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate

(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 102470659) has the molecular formula C10H9NO5S-2 and a molecular weight of 255.25 g/mol. Its IUPAC name is (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate.

Molecular Properties

Compound Name(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID102470659
Molecular FormulaC10H9NO5S-2
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCC1(C)S[C@@H]2C(C(=O)[O-])=CC(=O)N2[C@H]1C(=O)[O-]
InChIInChI=1S/C10H11NO5S/c1-10(2)6(9(15)16)11-5(12)3-4(8(13)14)7(11)17-10/h3,6-7H,1-2H3,(H,13,14)(H,15,16)/p-2/t6-,7+/m0/s1
InChIKeyXSSZGFUMGYAQFA-NKWVEPMBSA-L
XLogP-2.53
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-2.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
The IUPAC name of (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate (CID 102470659) is (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate.
What is the SMILES notation for (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
The canonical SMILES for (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate is CC1(C)S[C@@H]2C(C(=O)[O-])=CC(=O)N2[C@H]1C(=O)[O-].
What is the InChIKey of (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
The InChIKey is XSSZGFUMGYAQFA-NKWVEPMBSA-L. The full InChI is InChI=1S/C10H11NO5S/c1-10(2)6(9(15)16)11-5(12)3-4(8(13)14)7(11)17-10/h3,6-7H,1-2H3,(H,13,14)(H,15,16)/p-2/t6-,7+/m0/s1.
What are the key properties of (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate has a molecular weight of 255.25 g/mol, XLogP of -2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate is sourced from PubChem (CID 102470659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).