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

C20H22F2N2O5S — CID 70657345

IUPAC2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3CCOCC3)cc2F)nc1C(=O)O
InChIInChI=1S/C20H22F2N2O5S/c1-20(2,3)29-19(27)24-17-15(18(25)26)23-16(30-17)14-12(21)8-11(9-13(14)22)10-4-6-28-7-5-10/h8-10H,4-7H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyMBSSSYBDGIGMBF-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.03
Rot. Bonds4

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

2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 70657345) has the molecular formula C20H22F2N2O5S and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID70657345
Molecular FormulaC20H22F2N2O5S
Molecular Weight440.47 g/mol
Exact Mass440.12
IUPAC Name2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3CCOCC3)cc2F)nc1C(=O)O
InChIInChI=1S/C20H22F2N2O5S/c1-20(2,3)29-19(27)24-17-15(18(25)26)23-16(30-17)14-12(21)8-11(9-13(14)22)10-4-6-28-7-5-10/h8-10H,4-7H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyMBSSSYBDGIGMBF-UHFFFAOYSA-N
XLogP5.03
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 67438198
CID 67438198
CID 58182144
CID 58182144
CID 58182178
CID 58182178
CID 58182201
CID 58182201
CID 58182202
CID 58182202
CID 67436713
CID 67436713
CID 70655731
CID 70655731
CID 70655837
CID 70655837
CID 70656018
CID 70656018
CID 70656031
CID 70656031
CID 70656394
CID 70656394
CID 86680112
CID 86680112

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 70657345) is 2-[2,6-difluoro-4-(oxan-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-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(oxan-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(C3CCOCC3)cc2F)nc1C(=O)O.
What is the InChIKey of 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MBSSSYBDGIGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O5S/c1-20(2,3)29-19(27)24-17-15(18(25)26)23-16(30-17)14-12(21)8-11(9-13(14)22)10-4-6-28-7-5-10/h8-10H,4-7H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 440.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70657345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).