3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C18H19ClF2N4O4S — CID 18550176

About 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550176) has the molecular formula C18H19ClF2N4O4S and a molecular weight of 460.89 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550176
• Molecular Formula: C18H19ClF2N4O4S
• Molecular Weight: 460.89 g/mol
• Exact Mass: 460.08
• IUPAC Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: O=C(NCCCNC1CC1)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O
• InChI: InChI=1S/C18H19ClF2N4O4S/c19-9-6-12(20)11(13(21)7-9)8-29-15-14(17(26)27)16(30-25-15)24-18(28)23-5-1-4-22-10-2-3-10/h6-7,10,22H,1-5,8H2,(H,26,27)(H2,23,24,28)
• InChIKey: YAIUWDQVORBMDU-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.89
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550176) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

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

The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is O=C(NCCCNC1CC1)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O.

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

The InChIKey is YAIUWDQVORBMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O4S/c19-9-6-12(20)11(13(21)7-9)8-29-15-14(17(26)27)16(30-25-15)24-18(28)23-5-1-4-22-10-2-3-10/h6-7,10,22H,1-5,8H2,(H,26,27)(H2,23,24,28).

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

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 460.89 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).