3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol

C21H23ClN2O2S — CID 66554895

About 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol

3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol (PubChem CID 66554895) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol
• PubChem CID: 66554895
• Molecular Formula: C21H23ClN2O2S
• Molecular Weight: 402.95 g/mol
• Exact Mass: 402.12
• IUPAC Name: 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol
• SMILES: CC(C)Oc1ccc(-c2csc(Nc3ccc(CCCO)cc3)n2)cc1Cl
• InChI: InChI=1S/C21H23ClN2O2S/c1-14(2)26-20-10-7-16(12-18(20)22)19-13-27-21(24-19)23-17-8-5-15(6-9-17)4-3-11-25/h5-10,12-14,25H,3-4,11H2,1-2H3,(H,23,24)
• InChIKey: DFUWAXSZUWGSJT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.95
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol?

The IUPAC name of 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol (CID 66554895) is 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol.

What is the SMILES notation for 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol?

The canonical SMILES for 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol is CC(C)Oc1ccc(-c2csc(Nc3ccc(CCCO)cc3)n2)cc1Cl.

What is the InChIKey of 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol?

The InChIKey is DFUWAXSZUWGSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-14(2)26-20-10-7-16(12-18(20)22)19-13-27-21(24-19)23-17-8-5-15(6-9-17)4-3-11-25/h5-10,12-14,25H,3-4,11H2,1-2H3,(H,23,24).

What are the key properties of 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol?

3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol has a molecular weight of 402.95 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol is sourced from PubChem (CID 66554895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).