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

C18H16FN3O5S2 — CID 162757368

IUPAC4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C18H16FN3O5S2/c1-3-27-18(26)20-6-14-21-8(2)15(29-14)12-7-28-16(22-12)9-5-13(23)10(17(24)25)4-11(9)19/h4-5,7,23H,3,6H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyKOHYVDFGMXDKIF-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.03
Rot. Bonds6

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

4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757368) has the molecular formula C18H16FN3O5S2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757368
Molecular FormulaC18H16FN3O5S2
Molecular Weight437.47 g/mol
Exact Mass437.05
IUPAC Name4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C18H16FN3O5S2/c1-3-27-18(26)20-6-14-21-8(2)15(29-14)12-7-28-16(22-12)9-5-13(23)10(17(24)25)4-11(9)19/h4-5,7,23H,3,6H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyKOHYVDFGMXDKIF-UHFFFAOYSA-N
XLogP4.03
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid with MolForge

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Related Compounds

US20230348450, Example 7
CID 162757174
US20230348450, Example 8
CID 162757213
US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 225
CID 162757012
US20230348450, Example 251
CID 162757020
US20230348450, Example 199
CID 162757024
US20230348450, Example 220
CID 162757025
US20230348450, Example 255
CID 162757035
US20230348450, Example 135
CID 162757036
US20230348450, Example 233
CID 162757054
US20230348450, Example 114
CID 162757067

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757368) is 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is CCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1.
What is the InChIKey of 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is KOHYVDFGMXDKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S2/c1-3-27-18(26)20-6-14-21-8(2)15(29-14)12-7-28-16(22-12)9-5-13(23)10(17(24)25)4-11(9)19/h4-5,7,23H,3,6H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 437.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(ethoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).