3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid

C18H21ClN2O3S — CID 164626272

About 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid

3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid (PubChem CID 164626272) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid
• PubChem CID: 164626272
• Molecular Formula: C18H21ClN2O3S
• Molecular Weight: 380.90 g/mol
• Exact Mass: 380.10
• IUPAC Name: 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid
• SMILES: Cc1nc2c(s1)[C@@H](N(C)CCOc1ccc(C(=O)O)cc1Cl)CCC2
• InChI: InChI=1S/C18H21ClN2O3S/c1-11-20-14-4-3-5-15(17(14)25-11)21(2)8-9-24-16-7-6-12(18(22)23)10-13(16)19/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,22,23)/t15-/m0/s1
• InChIKey: WDMQSQRIJYSOSV-HNNXBMFYSA-N
• XLogP: 4.19
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.90
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid?

The IUPAC name of 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid (CID 164626272) is 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid?

The canonical SMILES for 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid is Cc1nc2c(s1)[C@@H](N(C)CCOc1ccc(C(=O)O)cc1Cl)CCC2.

What is the InChIKey of 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid?

The InChIKey is WDMQSQRIJYSOSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-11-20-14-4-3-5-15(17(14)25-11)21(2)8-9-24-16-7-6-12(18(22)23)10-13(16)19/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,22,23)/t15-/m0/s1.

What are the key properties of 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid?

3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid has a molecular weight of 380.90 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 164626272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).