(2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C23H25ClFNO3S — CID 71003643

IUPAC(2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2sc(C(C)C)nc2c1F
InChIInChI=1S/C23H25ClFNO3S/c1-11(2)21-26-18-17(25)12(3)15(19(22(27)28)29-23(4,5)6)16(20(18)30-21)13-7-9-14(24)10-8-13/h7-11,19H,1-6H3,(H,27,28)/t19-/m0/s1
InChIKeyOOYWBLFQFYNQSM-IBGZPJMESA-N
MW449.98 g/mol
LogP7.13
Rot. Bonds5

About (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71003643) has the molecular formula C23H25ClFNO3S and a molecular weight of 449.98 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71003643
Molecular FormulaC23H25ClFNO3S
Molecular Weight449.98 g/mol
Exact Mass449.12
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2sc(C(C)C)nc2c1F
InChIInChI=1S/C23H25ClFNO3S/c1-11(2)21-26-18-17(25)12(3)15(19(22(27)28)29-23(4,5)6)16(20(18)30-21)13-7-9-14(24)10-8-13/h7-11,19H,1-6H3,(H,27,28)/t19-/m0/s1
InChIKeyOOYWBLFQFYNQSM-IBGZPJMESA-N
XLogP7.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71003643) is (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-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)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2sc(C(C)C)nc2c1F.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OOYWBLFQFYNQSM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClFNO3S/c1-11(2)21-26-18-17(25)12(3)15(19(22(27)28)29-23(4,5)6)16(20(18)30-21)13-7-9-14(24)10-8-13/h7-11,19H,1-6H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 449.98 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-4-fluoro-5-methyl-2-propan-2-yl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71003643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).