1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide

C12H13N3O3S2 — CID 47011446

IUPAC1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc[nH]2)cs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O3S2/c16-11(8-3-5-20(17,18)7-8)15-12-14-10(6-19-12)9-2-1-4-13-9/h1-2,4,6,8,13H,3,5,7H2,(H,14,15,16)
InChIKeyCYQCFOLOZMJWNG-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.51
Rot. Bonds3

About 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide

1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide (PubChem CID 47011446) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide
PubChem CID47011446
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc[nH]2)cs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O3S2/c16-11(8-3-5-20(17,18)7-8)15-12-14-10(6-19-12)9-2-1-4-13-9/h1-2,4,6,8,13H,3,5,7H2,(H,14,15,16)
InChIKeyCYQCFOLOZMJWNG-UHFFFAOYSA-N
XLogP1.51
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide (CID 47011446) is 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide is O=C(Nc1nc(-c2ccc[nH]2)cs1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide?
The InChIKey is CYQCFOLOZMJWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c16-11(8-3-5-20(17,18)7-8)15-12-14-10(6-19-12)9-2-1-4-13-9/h1-2,4,6,8,13H,3,5,7H2,(H,14,15,16).
What are the key properties of 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide?
1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide is sourced from PubChem (CID 47011446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).