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

C17H13F2N3O4S2 — CID 162757012

IUPAC3,5-difluoro-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(-c3c(F)cc(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C17H13F2N3O4S2/c1-7-14(28-12(21-7)5-20-17(25)26-2)11-6-27-15(22-11)13-9(18)3-8(16(23)24)4-10(13)19/h3-4,6H,5H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyQPKMDLLFJYIKFF-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.07
Rot. Bonds5

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

3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757012) has the molecular formula C17H13F2N3O4S2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757012
Molecular FormulaC17H13F2N3O4S2
Molecular Weight425.44 g/mol
Exact Mass425.03
IUPAC Name3,5-difluoro-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(-c3c(F)cc(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C17H13F2N3O4S2/c1-7-14(28-12(21-7)5-20-17(25)26-2)11-6-27-15(22-11)13-9(18)3-8(16(23)24)4-10(13)19/h3-4,6H,5H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyQPKMDLLFJYIKFF-UHFFFAOYSA-N
XLogP4.07
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757012) is 3,5-difluoro-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 3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3,5-difluoro-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(-c3c(F)cc(C(=O)O)cc3F)n2)s1.
What is the InChIKey of 3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is QPKMDLLFJYIKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4S2/c1-7-14(28-12(21-7)5-20-17(25)26-2)11-6-27-15(22-11)13-9(18)3-8(16(23)24)4-10(13)19/h3-4,6H,5H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).