4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid

C22H22FN3O4S — CID 162757135

IUPAC4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H22FN3O4S/c1-11-19(31-18(25-11)10-24-21(30)22(2,3)4)16-7-5-6-15(26-16)12-9-17(27)13(20(28)29)8-14(12)23/h5-9,27H,10H2,1-4H3,(H,24,30)(H,28,29)
InChIKeyUPNXGJFPOWIFAM-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.39
Rot. Bonds5

About 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid

4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757135) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757135
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H22FN3O4S/c1-11-19(31-18(25-11)10-24-21(30)22(2,3)4)16-7-5-6-15(26-16)12-9-17(27)13(20(28)29)8-14(12)23/h5-9,27H,10H2,1-4H3,(H,24,30)(H,28,29)
InChIKeyUPNXGJFPOWIFAM-UHFFFAOYSA-N
XLogP4.39
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid (CID 162757135) is 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is UPNXGJFPOWIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-11-19(31-18(25-11)10-24-21(30)22(2,3)4)16-7-5-6-15(26-16)12-9-17(27)13(20(28)29)8-14(12)23/h5-9,27H,10H2,1-4H3,(H,24,30)(H,28,29).
What are the key properties of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).