3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one

C21H18ClN3O3S — CID 41105401

About 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one

3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one (PubChem CID 41105401) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
• PubChem CID: 41105401
• Molecular Formula: C21H18ClN3O3S
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.08
• IUPAC Name: 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
• SMILES: O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C21H18ClN3O3S/c22-13-7-8-15-17(12-13)28-21(27)25(15)11-9-19(26)24-10-3-5-16(24)20-23-14-4-1-2-6-18(14)29-20/h1-2,4,6-8,12,16H,3,5,9-11H2/t16-/m0/s1
• InChIKey: NTLPCOVFFVIALL-INIZCTEOSA-N
• XLogP: 4.61
• TPSA: 68.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?

The IUPAC name of 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one (CID 41105401) is 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@H]1c1nc2ccccc2s1.

What is the InChIKey of 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?

The InChIKey is NTLPCOVFFVIALL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-13-7-8-15-17(12-13)28-21(27)25(15)11-9-19(26)24-10-3-5-16(24)20-23-14-4-1-2-6-18(14)29-20/h1-2,4,6-8,12,16H,3,5,9-11H2/t16-/m0/s1.

What are the key properties of 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?

3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one has a molecular weight of 427.91 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 41105401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).