2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide

C12H21N3O8S2 — CID 90958503

IUPAC2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOCC(O)C(O)C(O)(CO)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C12H21N3O8S2/c1-15(25(3,21)22)11-13-7(5-24-11)10(19)14-12(20,6-16)9(18)8(17)4-23-2/h5,8-9,16-18,20H,4,6H2,1-3H3,(H,14,19)
InChIKeyXXIFGLBSLFXRED-UHFFFAOYSA-N
MW399.45 g/mol
LogP-2.68
Rot. Bonds9

About 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide

2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90958503) has the molecular formula C12H21N3O8S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID90958503
Molecular FormulaC12H21N3O8S2
Molecular Weight399.45 g/mol
Exact Mass399.08
IUPAC Name2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOCC(O)C(O)C(O)(CO)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C12H21N3O8S2/c1-15(25(3,21)22)11-13-7(5-24-11)10(19)14-12(20,6-16)9(18)8(17)4-23-2/h5,8-9,16-18,20H,4,6H2,1-3H3,(H,14,19)
InChIKeyXXIFGLBSLFXRED-UHFFFAOYSA-N
XLogP-2.68
TPSA169.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide (CID 90958503) is 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide is COCC(O)C(O)C(O)(CO)NC(=O)c1csc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is XXIFGLBSLFXRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O8S2/c1-15(25(3,21)22)11-13-7(5-24-11)10(19)14-12(20,6-16)9(18)8(17)4-23-2/h5,8-9,16-18,20H,4,6H2,1-3H3,(H,14,19).
What are the key properties of 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide?
2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of -2.68, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydroxy-5-methoxypentan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90958503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).