5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole

C9H11N3O3S2 — CID 103414770

IUPAC5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
SMILESCc1ncc(S(=O)(=O)N2CCCC2N=C=O)s1
InChIInChI=1S/C9H11N3O3S2/c1-7-10-5-9(16-7)17(14,15)12-4-2-3-8(12)11-6-13/h5,8H,2-4H2,1H3
InChIKeyCTNUQUJBENGVPT-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.90
Rot. Bonds3

About 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole

5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole (PubChem CID 103414770) has the molecular formula C9H11N3O3S2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
PubChem CID103414770
Molecular FormulaC9H11N3O3S2
Molecular Weight273.34 g/mol
Exact Mass273.02
IUPAC Name5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
SMILESCc1ncc(S(=O)(=O)N2CCCC2N=C=O)s1
InChIInChI=1S/C9H11N3O3S2/c1-7-10-5-9(16-7)17(14,15)12-4-2-3-8(12)11-6-13/h5,8H,2-4H2,1H3
InChIKeyCTNUQUJBENGVPT-UHFFFAOYSA-N
XLogP0.90
TPSA79.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole?
The IUPAC name of 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole (CID 103414770) is 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole?
The canonical SMILES for 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole is Cc1ncc(S(=O)(=O)N2CCCC2N=C=O)s1.
What is the InChIKey of 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole?
The InChIKey is CTNUQUJBENGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S2/c1-7-10-5-9(16-7)17(14,15)12-4-2-3-8(12)11-6-13/h5,8H,2-4H2,1H3.
What are the key properties of 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole?
5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole has a molecular weight of 273.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole is sourced from PubChem (CID 103414770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).