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

C22H19ClN4O5S2 — CID 57394917

IUPAC3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESCC(=O)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C22H19ClN4O5S2/c1-11(28)27-7-6-14-17(10-27)34-21(26-14)20(30)25-15-8-12(22(31)32)2-3-13(15)9-24-19(29)16-4-5-18(23)33-16/h2-5,8H,6-7,9-10H2,1H3,(H,24,29)(H,25,30)(H,31,32)
InChIKeyFBUTVPMPEZAXKR-UHFFFAOYSA-N
MW519.00 g/mol
LogP3.64
Rot. Bonds6

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

3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 57394917) has the molecular formula C22H19ClN4O5S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid
PubChem CID57394917
Molecular FormulaC22H19ClN4O5S2
Molecular Weight519.00 g/mol
Exact Mass518.05
IUPAC Name3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESCC(=O)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C22H19ClN4O5S2/c1-11(28)27-7-6-14-17(10-27)34-21(26-14)20(30)25-15-8-12(22(31)32)2-3-13(15)9-24-19(29)16-4-5-18(23)33-16/h2-5,8H,6-7,9-10H2,1H3,(H,24,29)(H,25,30)(H,31,32)
InChIKeyFBUTVPMPEZAXKR-UHFFFAOYSA-N
XLogP3.64
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid (CID 57394917) is 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid is CC(=O)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1.
What is the InChIKey of 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is FBUTVPMPEZAXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S2/c1-11(28)27-7-6-14-17(10-27)34-21(26-14)20(30)25-15-8-12(22(31)32)2-3-13(15)9-24-19(29)16-4-5-18(23)33-16/h2-5,8H,6-7,9-10H2,1H3,(H,24,29)(H,25,30)(H,31,32).
What are the key properties of 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid?
3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 519.00 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 57394917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).