2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

C20H22F2N2O6S — CID 70656031

IUPAC2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(O)CCOCC3)cc2F)nc1C(=O)O
InChIInChI=1S/C20H22F2N2O6S/c1-19(2,3)30-18(27)24-16-14(17(25)26)23-15(31-16)13-11(21)8-10(9-12(13)22)20(28)4-6-29-7-5-20/h8-9,28H,4-7H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyOSLPQFSIACNHGU-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.13
Rot. Bonds4

About 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 70656031) has the molecular formula C20H22F2N2O6S and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID70656031
Molecular FormulaC20H22F2N2O6S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(O)CCOCC3)cc2F)nc1C(=O)O
InChIInChI=1S/C20H22F2N2O6S/c1-19(2,3)30-18(27)24-16-14(17(25)26)23-15(31-16)13-11(21)8-10(9-12(13)22)20(28)4-6-29-7-5-20/h8-9,28H,4-7H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyOSLPQFSIACNHGU-UHFFFAOYSA-N
XLogP4.13
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-((Tert-butoxycarbonyl)amino)-2-(2,6-difluorophenyl)thiazole-4-carboxylic acid
CID 67438198
5-(Tert-butoxycarbonylamino)-2-(2,3-difluorophenyl)thiazole-4-carboxylic acid
CID 58182144
5-((Tert-butoxycarbonyl)amino)-2-(2,5-difluorophenyl)thiazole-4-carboxylic acid
CID 58182178
5-((tert-Butoxycarbonyl)amino)-2-(2-(trifluoromethyl)phenyl)thiazole-4-carboxylic acid
CID 58182201
2-(2,4-Difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182202
5-Amino-2-[2,6-difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58335271
5-((Tert-butoxycarbonyl)amino)-2-(2-fluorophenyl)thiazole-4-carboxylic acid
CID 67436713
5-(Tert-butoxycarbonylamino)-2-(2,6-difluoro-3-methoxyphenyl)thiazole-4-carboxylic acid
CID 67437001
ethyl 5-(tert-butoxycarbonylamino)-2-(2,6-difluoro-4-(tetrahydro-2H-pyran-4-yl)phenyl)thiazole-4-carboxylate
CID 70655731
Ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 70655837
Ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 70656018
2-[2,6-Difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 70656394

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 70656031) is 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(O)CCOCC3)cc2F)nc1C(=O)O.
What is the InChIKey of 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OSLPQFSIACNHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O6S/c1-19(2,3)30-18(27)24-16-14(17(25)26)23-15(31-16)13-11(21)8-10(9-12(13)22)20(28)4-6-29-7-5-20/h8-9,28H,4-7H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70656031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).