4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid

C18H15F2N3O4S — CID 15978882

IUPAC4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid
SMILESCOc1nc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C18H15F2N3O4S/c1-26-16-14(27-18(19)20)6-7-15(22-16)23(9-13-8-21-10-28-13)12-4-2-11(3-5-12)17(24)25/h2-8,10,18H,9H2,1H3,(H,24,25)
InChIKeyIFRFJSBDHAWWRV-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.18
Rot. Bonds8

About 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid

4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid (PubChem CID 15978882) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid
PubChem CID15978882
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid
SMILESCOc1nc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C18H15F2N3O4S/c1-26-16-14(27-18(19)20)6-7-15(22-16)23(9-13-8-21-10-28-13)12-4-2-11(3-5-12)17(24)25/h2-8,10,18H,9H2,1H3,(H,24,25)
InChIKeyIFRFJSBDHAWWRV-UHFFFAOYSA-N
XLogP4.18
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid (CID 15978882) is 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid is COc1nc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)ccc1OC(F)F.
What is the InChIKey of 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
The InChIKey is IFRFJSBDHAWWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-26-16-14(27-18(19)20)6-7-15(22-16)23(9-13-8-21-10-28-13)12-4-2-11(3-5-12)17(24)25/h2-8,10,18H,9H2,1H3,(H,24,25).
What are the key properties of 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid has a molecular weight of 407.40 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 15978882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).