4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

C26H26ClFN4O4S — CID 25049955

IUPAC4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C26H26ClFN4O4S/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyYAJQCLBNEYJGNP-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.22
Rot. Bonds8

About 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25049955) has the molecular formula C26H26ClFN4O4S and a molecular weight of 545.04 g/mol. Its IUPAC name is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID25049955
Molecular FormulaC26H26ClFN4O4S
Molecular Weight545.04 g/mol
Exact Mass544.13
IUPAC Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C26H26ClFN4O4S/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyYAJQCLBNEYJGNP-UHFFFAOYSA-N
XLogP5.22
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25049955) is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.
What is the InChIKey of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is YAJQCLBNEYJGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 545.04 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 25049955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).