4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride

C9H13ClN2O3S2 — CID 63947443

IUPAC4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NC(=O)CC(C)C)sc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClN2O3S2/c1-5(2)4-7(13)12-9-11-6(3)8(16-9)17(10,14)15/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyRKZNNMFWQQYVFZ-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.36
Rot. Bonds4

About 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride

4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride (PubChem CID 63947443) has the molecular formula C9H13ClN2O3S2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride
PubChem CID63947443
Molecular FormulaC9H13ClN2O3S2
Molecular Weight296.80 g/mol
Exact Mass296.01
IUPAC Name4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NC(=O)CC(C)C)sc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClN2O3S2/c1-5(2)4-7(13)12-9-11-6(3)8(16-9)17(10,14)15/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyRKZNNMFWQQYVFZ-UHFFFAOYSA-N
XLogP2.36
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride?
The IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride (CID 63947443) is 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride.
What is the SMILES notation for 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride?
The canonical SMILES for 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride is Cc1nc(NC(=O)CC(C)C)sc1S(=O)(=O)Cl.
What is the InChIKey of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride?
The InChIKey is RKZNNMFWQQYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3S2/c1-5(2)4-7(13)12-9-11-6(3)8(16-9)17(10,14)15/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride?
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride has a molecular weight of 296.80 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride is sourced from PubChem (CID 63947443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).