(4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone

C17H20N2O6S — CID 71745868

IUPAC(4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
SMILESCc1ccc(C(=O)c2cnc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)cc1
InChIInChI=1S/C17H20N2O6S/c1-8-2-4-9(5-3-8)12(21)11-6-18-17(26-11)19-16-15(24)14(23)13(22)10(7-20)25-16/h2-6,10,13-16,20,22-24H,7H2,1H3,(H,18,19)/t10-,13-,14+,15+,16+/m1/s1
InChIKeyQPLOFCQLVNSJOB-DMHMKPBJSA-N
MW380.42 g/mol
LogP-0.11
Rot. Bonds5

About (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone

(4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone (PubChem CID 71745868) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
PubChem CID71745868
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
SMILESCc1ccc(C(=O)c2cnc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)cc1
InChIInChI=1S/C17H20N2O6S/c1-8-2-4-9(5-3-8)12(21)11-6-18-17(26-11)19-16-15(24)14(23)13(22)10(7-20)25-16/h2-6,10,13-16,20,22-24H,7H2,1H3,(H,18,19)/t10-,13-,14+,15+,16+/m1/s1
InChIKeyQPLOFCQLVNSJOB-DMHMKPBJSA-N
XLogP-0.11
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone (CID 71745868) is (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone is Cc1ccc(C(=O)c2cnc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)cc1.
What is the InChIKey of (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The InChIKey is QPLOFCQLVNSJOB-DMHMKPBJSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-8-2-4-9(5-3-8)12(21)11-6-18-17(26-11)19-16-15(24)14(23)13(22)10(7-20)25-16/h2-6,10,13-16,20,22-24H,7H2,1H3,(H,18,19)/t10-,13-,14+,15+,16+/m1/s1.
What are the key properties of (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
(4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone has a molecular weight of 380.42 g/mol, XLogP of -0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 71745868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).