5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C19H14FN5O3S2 — CID 162757156

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNc2ncccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H14FN5O3S2/c1-9-16(30-15(24-9)7-23-19-21-3-2-4-22-19)13-8-29-17(25-13)10-6-14(26)11(18(27)28)5-12(10)20/h2-6,8,26H,7H2,1H3,(H,27,28)(H,21,22,23)
InChIKeyAYDZHXLTGFALTQ-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.19
Rot. Bonds6

About 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757156) has the molecular formula C19H14FN5O3S2 and a molecular weight of 443.49 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757156
Molecular FormulaC19H14FN5O3S2
Molecular Weight443.49 g/mol
Exact Mass443.05
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNc2ncccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H14FN5O3S2/c1-9-16(30-15(24-9)7-23-19-21-3-2-4-22-19)13-8-29-17(25-13)10-6-14(26)11(18(27)28)5-12(10)20/h2-6,8,26H,7H2,1H3,(H,27,28)(H,21,22,23)
InChIKeyAYDZHXLTGFALTQ-UHFFFAOYSA-N
XLogP4.19
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757156) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(CNc2ncccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is AYDZHXLTGFALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S2/c1-9-16(30-15(24-9)7-23-19-21-3-2-4-22-19)13-8-29-17(25-13)10-6-14(26)11(18(27)28)5-12(10)20/h2-6,8,26H,7H2,1H3,(H,27,28)(H,21,22,23).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 443.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).