(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H27ClN2O4S — CID 163683033

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 163683033) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 163683033
• Molecular Formula: C28H27ClN2O4S
• Molecular Weight: 523.05 g/mol
• Exact Mass: 522.14
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=C1NC(=O)C/C1=C/C(=C)c1nc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2s1
• InChI: InChI=1S/C28H27ClN2O4S/c1-14-12-20-25(36-26(31-20)15(2)11-18-13-21(32)30-16(18)3)23(17-7-9-19(29)10-8-17)22(14)24(27(33)34)35-28(4,5)6/h7-12,24H,2-3,13H2,1,4-6H3,(H,30,32)(H,33,34)/b18-11-/t24-/m0/s1
• InChIKey: JMKUPTYNSWPWTR-DTRCLPHYSA-N
• XLogP: 6.84
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.05
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 163683033) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=C1NC(=O)C/C1=C/C(=C)c1nc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2s1.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JMKUPTYNSWPWTR-DTRCLPHYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c1-14-12-20-25(36-26(31-20)15(2)11-18-13-21(32)30-16(18)3)23(17-7-9-19(29)10-8-17)22(14)24(27(33)34)35-28(4,5)6/h7-12,24H,2-3,13H2,1,4-6H3,(H,30,32)(H,33,34)/b18-11-/t24-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 523.05 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[(3Z)-3-(2-methylidene-5-oxopyrrolidin-3-ylidene)prop-1-en-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 163683033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).