3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C26H24ClFN4O4S2 — CID 58984878

About 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 58984878) has the molecular formula C26H24ClFN4O4S2 and a molecular weight of 575.09 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 58984878
• Molecular Formula: C26H24ClFN4O4S2
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.09
• IUPAC Name: 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2F)C1
• InChI: InChI=1S/C26H24ClFN4O4S2/c1-36-15-10-21(25-29-12-16(37-25)6-7-24(34)35)32(13-15)23(33)9-14-8-17(27)20(11-18(14)28)31-26-30-19-4-2-3-5-22(19)38-26/h2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35)/t15-,21-/m0/s1
• InChIKey: OVNYCVGGANIIQB-BTYIYWSLSA-N
• XLogP: 5.84
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 58984878) is 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2F)C1.

What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is OVNYCVGGANIIQB-BTYIYWSLSA-N. The full InChI is InChI=1S/C26H24ClFN4O4S2/c1-36-15-10-21(25-29-12-16(37-25)6-7-24(34)35)32(13-15)23(33)9-14-8-17(27)20(11-18(14)28)31-26-30-19-4-2-3-5-22(19)38-26/h2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35)/t15-,21-/m0/s1.

What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 575.09 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 58984878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).