3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C21H20ClF2N5O4S — CID 18550666

About 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550666) has the molecular formula C21H20ClF2N5O4S and a molecular weight of 511.94 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550666
• Molecular Formula: C21H20ClF2N5O4S
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.09
• IUPAC Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: O=C(NCCCCNc1ccncc1)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O
• InChI: InChI=1S/C21H20ClF2N5O4S/c22-12-9-15(23)14(16(24)10-12)11-33-18-17(20(30)31)19(34-29-18)28-21(32)27-6-2-1-5-26-13-3-7-25-8-4-13/h3-4,7-10H,1-2,5-6,11H2,(H,25,26)(H,30,31)(H2,27,28,32)
• InChIKey: RLNQFTCZWCASDG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550666) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is O=C(NCCCCNc1ccncc1)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O.

What is the InChIKey of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The InChIKey is RLNQFTCZWCASDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O4S/c22-12-9-15(23)14(16(24)10-12)11-33-18-17(20(30)31)19(34-29-18)28-21(32)27-6-2-1-5-26-13-3-7-25-8-4-13/h3-4,7-10H,1-2,5-6,11H2,(H,25,26)(H,30,31)(H2,27,28,32).

What are the key properties of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 511.94 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).