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

C18H15FN4O5S — CID 162757350

IUPAC5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2ccnc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C18H15FN4O5S/c1-8-15(29-14(22-8)7-21-18(27)28-2)12-3-4-20-16(23-12)9-6-13(24)10(17(25)26)5-11(9)19/h3-6,24H,7H2,1-2H3,(H,21,27)(H,25,26)
InChIKeyQYLYQGYMTQLWFO-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.97
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid (PubChem CID 162757350) has the molecular formula C18H15FN4O5S and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid
PubChem CID162757350
Molecular FormulaC18H15FN4O5S
Molecular Weight418.41 g/mol
Exact Mass418.07
IUPAC Name5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2ccnc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C18H15FN4O5S/c1-8-15(29-14(22-8)7-21-18(27)28-2)12-3-4-20-16(23-12)9-6-13(24)10(17(25)26)5-11(9)19/h3-6,24H,7H2,1-2H3,(H,21,27)(H,25,26)
InChIKeyQYLYQGYMTQLWFO-UHFFFAOYSA-N
XLogP2.97
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230348450, Example 8
CID 162757213
US20230348450, Example 199
CID 162757024
US20230348450, Example 137
CID 162757055
US20230348450, Example 133
CID 162757108
US20230348450, Example 149
CID 162757156
US20230348450, Example 192
CID 162757159
US20230348450, Example 132
CID 162757216
US20230348450, Example 235
CID 162757308
US20230348450, Example 129
CID 162757380
US20230348450, Example 178
CID 162757410
US20230348450, Example 200
CID 162757436
US20230348450, Example 6
CID 162757066

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid (CID 162757350) is 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid is COC(=O)NCc1nc(C)c(-c2ccnc(-c3cc(O)c(C(=O)O)cc3F)n2)s1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid?
The InChIKey is QYLYQGYMTQLWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O5S/c1-8-15(29-14(22-8)7-21-18(27)28-2)12-3-4-20-16(23-12)9-6-13(24)10(17(25)26)5-11(9)19/h3-6,24H,7H2,1-2H3,(H,21,27)(H,25,26).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid has a molecular weight of 418.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 162757350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).