2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C22H17N5O4S — CID 162757048

IUPAC2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C22H17N5O4S/c1-12-20(32-19(25-12)11-23-21(29)17-6-3-9-24-27-17)16-5-2-4-15(26-16)13-7-8-14(22(30)31)18(28)10-13/h2-10,28H,11H2,1H3,(H,23,29)(H,30,31)
InChIKeyXZBMRBWXBKIAKR-UHFFFAOYSA-N
MW447.48 g/mol
LogP3.30
Rot. Bonds6

About 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757048) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757048
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC Name2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C22H17N5O4S/c1-12-20(32-19(25-12)11-23-21(29)17-6-3-9-24-27-17)16-5-2-4-15(26-16)13-7-8-14(22(30)31)18(28)10-13/h2-10,28H,11H2,1H3,(H,23,29)(H,30,31)
InChIKeyXZBMRBWXBKIAKR-UHFFFAOYSA-N
XLogP3.30
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 217
CID 162757010
US20230348450, Example 199
CID 162757024
US20230348450, Example 151
CID 162757091
US20230348450, Example 171
CID 162757102
US20230348450, Example 150
CID 162757135
US20230348450, Example 236
CID 162757167
US20230348450, Example 153
CID 162757218
US20230348450, Example 223
CID 162757299
US20230348450, Example 180
CID 162757303
US20230348450, Example 235
CID 162757308
US20230348450, Example 172
CID 162757382
US20230348450, Example 173
CID 162757408

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757048) is 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)n1.
What is the InChIKey of 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is XZBMRBWXBKIAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c1-12-20(32-19(25-12)11-23-21(29)17-6-3-9-24-27-17)16-5-2-4-15(26-16)13-7-8-14(22(30)31)18(28)10-13/h2-10,28H,11H2,1H3,(H,23,29)(H,30,31).
What are the key properties of 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 447.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[6-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).