[2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate

C18H20N2O7S — CID 159856856

IUPAC[2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate
SMILESCc1cnc(NC(=O)c2ccccc2OC2CC(OC=O)C(O)C(O)C2O)s1
InChIInChI=1S/C18H20N2O7S/c1-9-7-19-18(28-9)20-17(25)10-4-2-3-5-11(10)27-13-6-12(26-8-21)14(22)16(24)15(13)23/h2-5,7-8,12-16,22-24H,6H2,1H3,(H,19,20,25)
InChIKeyMMGIOBRSHAAQLU-UHFFFAOYSA-N
MW408.43 g/mol
LogP0.48
Rot. Bonds6

About [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate

[2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate (PubChem CID 159856856) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate.

Molecular Properties

Compound Name[2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate
PubChem CID159856856
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name[2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate
SMILESCc1cnc(NC(=O)c2ccccc2OC2CC(OC=O)C(O)C(O)C2O)s1
InChIInChI=1S/C18H20N2O7S/c1-9-7-19-18(28-9)20-17(25)10-4-2-3-5-11(10)27-13-6-12(26-8-21)14(22)16(24)15(13)23/h2-5,7-8,12-16,22-24H,6H2,1H3,(H,19,20,25)
InChIKeyMMGIOBRSHAAQLU-UHFFFAOYSA-N
XLogP0.48
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477
2-(cyclopropylmethoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 155944356
N-(5-methyl-1,3-thiazol-2-yl)-2-(pyridin-4-ylmethoxy)benzamide
CID 167930528
N-(5-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 4813517
4-fluoro-2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 103829649
N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 155951835
2-[(2,4-dichlorophenyl)methoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2461029
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 46557890
2-benzamido-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 35935216
2-cyclopropyloxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 167938873
5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-2-propan-2-yloxybenzamide
CID 141135963

Frequently Asked Questions

What is the IUPAC name of [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate?
The IUPAC name of [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate (CID 159856856) is [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate.
What is the SMILES notation for [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate?
The canonical SMILES for [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate is Cc1cnc(NC(=O)c2ccccc2OC2CC(OC=O)C(O)C(O)C2O)s1.
What is the InChIKey of [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate?
The InChIKey is MMGIOBRSHAAQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-9-7-19-18(28-9)20-17(25)10-4-2-3-5-11(10)27-13-6-12(26-8-21)14(22)16(24)15(13)23/h2-5,7-8,12-16,22-24H,6H2,1H3,(H,19,20,25).
What are the key properties of [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate?
[2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate has a molecular weight of 408.43 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-trihydroxy-5-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]cyclohexyl] formate is sourced from PubChem (CID 159856856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).