(2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H27ClN4O3S — CID 163852316

About (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 163852316) has the molecular formula C27H27ClN4O3S and a molecular weight of 523.06 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 163852316
• Molecular Formula: C27H27ClN4O3S
• Molecular Weight: 523.06 g/mol
• Exact Mass: 522.15
• IUPAC Name: (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)nnn4C)sc2c(C2=CC=C(Cl)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H27ClN4O3S/c1-14-12-19-24(36-25(29-19)16-8-11-20-18(13-16)30-31-32(20)5)22(15-6-9-17(28)10-7-15)21(14)23(26(33)34)35-27(2,3)4/h6,8-9,11-13,23H,7,10H2,1-5H3,(H,33,34)/t23-/m0/s1
• InChIKey: OVKCEHWSLYDKFH-QHCPKHFHSA-N
• XLogP: 6.79
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.06
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 163852316) is (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)nnn4C)sc2c(C2=CC=C(Cl)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OVKCEHWSLYDKFH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27ClN4O3S/c1-14-12-19-24(36-25(29-19)16-8-11-20-18(13-16)30-31-32(20)5)22(15-6-9-17(28)10-7-15)21(14)23(26(33)34)35-27(2,3)4/h6,8-9,11-13,23H,7,10H2,1-5H3,(H,33,34)/t23-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 523.06 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 163852316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).