1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea

C25H20ClFN6O3S — CID 134181397

About 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea

1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea (PubChem CID 134181397) has the molecular formula C25H20ClFN6O3S and a molecular weight of 538.99 g/mol. Its IUPAC name is 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea
• PubChem CID: 134181397
• Molecular Formula: C25H20ClFN6O3S
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.10
• IUPAC Name: 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea
• SMILES: COc1cnc2c(-c3nc4c(Cl)c(F)c(OCCNC(=O)Nc5cccnc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C25H20ClFN6O3S/c1-13-8-15(22-16(9-13)32-19(35-2)12-30-22)24-33-23-18(37-24)10-17(21(27)20(23)26)36-7-6-29-25(34)31-14-4-3-5-28-11-14/h3-5,8-12H,6-7H2,1-2H3,(H2,29,31,34)
• InChIKey: WVCWSPOJXHESRO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea (CID 134181397) is 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea is COc1cnc2c(-c3nc4c(Cl)c(F)c(OCCNC(=O)Nc5cccnc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea?

The InChIKey is WVCWSPOJXHESRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3S/c1-13-8-15(22-16(9-13)32-19(35-2)12-30-22)24-33-23-18(37-24)10-17(21(27)20(23)26)36-7-6-29-25(34)31-14-4-3-5-28-11-14/h3-5,8-12H,6-7H2,1-2H3,(H2,29,31,34).

What are the key properties of 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea?

1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea has a molecular weight of 538.99 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 134181397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).