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

C17H14FN3O4S2 — CID 162757071

IUPAC3-fluoro-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(-c3ccc(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C17H14FN3O4S2/c1-8-14(27-13(20-8)6-19-17(24)25-2)12-7-26-15(21-12)10-4-3-9(16(22)23)5-11(10)18/h3-5,7H,6H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyNPGPNLYXELXYNZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.94
Rot. Bonds5

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

3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757071) has the molecular formula C17H14FN3O4S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757071
Molecular FormulaC17H14FN3O4S2
Molecular Weight407.45 g/mol
Exact Mass407.04
IUPAC Name3-fluoro-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(-c3ccc(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C17H14FN3O4S2/c1-8-14(27-13(20-8)6-19-17(24)25-2)12-7-26-15(21-12)10-4-3-9(16(22)23)5-11(10)18/h3-5,7H,6H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyNPGPNLYXELXYNZ-UHFFFAOYSA-N
XLogP3.94
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-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 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 225
CID 162757012
US20230348450, Example 220
CID 162757025
US20230348450, Example 135
CID 162757036
US20230348450, Example 114
CID 162757067
US20230348450, Example 169
CID 162757104
US20230348450, Example 191
CID 162757136
US20230348450, Example 141
CID 162757148
US20230348450, Example 202
CID 162757151
US20230348450, Example 232
CID 162757160
US20230348450, Example 124
CID 162757171

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757071) is 3-fluoro-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 3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-fluoro-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(-c3ccc(C(=O)O)cc3F)n2)s1.
What is the InChIKey of 3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is NPGPNLYXELXYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S2/c1-8-14(27-13(20-8)6-19-17(24)25-2)12-7-26-15(21-12)10-4-3-9(16(22)23)5-11(10)18/h3-5,7H,6H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 407.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).