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

C24H23ClN4O4S — CID 57403638

IUPAC4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C24H23ClN4O4S/c1-29-11-10-18-20(13-29)34-23(28-18)22(31)27-19-12-15(24(32)33)3-2-14(19)4-9-21(30)26-17-7-5-16(25)6-8-17/h2-3,5-8,12H,4,9-11,13H2,1H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyVTDYEGQZTMQHMY-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.31
Rot. Bonds7

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

4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 57403638) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-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-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID57403638
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C24H23ClN4O4S/c1-29-11-10-18-20(13-29)34-23(28-18)22(31)27-19-12-15(24(32)33)3-2-14(19)4-9-21(30)26-17-7-5-16(25)6-8-17/h2-3,5-8,12H,4,9-11,13H2,1H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyVTDYEGQZTMQHMY-UHFFFAOYSA-N
XLogP4.31
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-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-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 57403638) is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-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-[(5-methyl-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-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.
What is the InChIKey of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is VTDYEGQZTMQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-29-11-10-18-20(13-29)34-23(28-18)22(31)27-19-12-15(24(32)33)3-2-14(19)4-9-21(30)26-17-7-5-16(25)6-8-17/h2-3,5-8,12H,4,9-11,13H2,1H3,(H,26,30)(H,27,31)(H,32,33).
What are the key properties of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 498.99 g/mol, XLogP of 4.31, 7 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-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 57403638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).