2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C17H13F2N3O5S2 — CID 162757036

IUPAC2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)c(F)c3F)n2)s1
InChIInChI=1S/C17H13F2N3O5S2/c1-6-14(29-10(21-6)4-20-17(26)27-2)8-5-28-15(22-8)7-3-9(23)11(16(24)25)13(19)12(7)18/h3,5,23H,4H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyOHNMQCICWFZGJG-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.78
Rot. Bonds5

About 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757036) has the molecular formula C17H13F2N3O5S2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757036
Molecular FormulaC17H13F2N3O5S2
Molecular Weight441.44 g/mol
Exact Mass441.03
IUPAC Name2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)c(F)c3F)n2)s1
InChIInChI=1S/C17H13F2N3O5S2/c1-6-14(29-10(21-6)4-20-17(26)27-2)8-5-28-15(22-8)7-3-9(23)11(16(24)25)13(19)12(7)18/h3,5,23H,4H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyOHNMQCICWFZGJG-UHFFFAOYSA-N
XLogP3.78
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic 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 233
CID 162757054
US20230348450, Example 114
CID 162757067
US20230348450, Example 194
CID 162757076

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757036) is 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is COC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)c(F)c3F)n2)s1.
What is the InChIKey of 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is OHNMQCICWFZGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O5S2/c1-6-14(29-10(21-6)4-20-17(26)27-2)8-5-28-15(22-8)7-3-9(23)11(16(24)25)13(19)12(7)18/h3,5,23H,4H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 441.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).