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

C24H25ClFNO3S — CID 71003644

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-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(CC3CC3)nc2c1F
InChIInChI=1S/C24H25ClFNO3S/c1-12-17(21(23(28)29)30-24(2,3)4)18(14-7-9-15(25)10-8-14)22-20(19(12)26)27-16(31-22)11-13-5-6-13/h7-10,13,21H,5-6,11H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyAMILCPUBPBSCQK-NRFANRHFSA-N
MW461.99 g/mol
LogP6.96
Rot. Bonds6

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

(2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71003644) has the molecular formula C24H25ClFNO3S and a molecular weight of 461.99 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71003644
Molecular FormulaC24H25ClFNO3S
Molecular Weight461.99 g/mol
Exact Mass461.12
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-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(CC3CC3)nc2c1F
InChIInChI=1S/C24H25ClFNO3S/c1-12-17(21(23(28)29)30-24(2,3)4)18(14-7-9-15(25)10-8-14)22-20(19(12)26)27-16(31-22)11-13-5-6-13/h7-10,13,21H,5-6,11H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyAMILCPUBPBSCQK-NRFANRHFSA-N
XLogP6.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.96
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)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71003644) is (2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-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(CC3CC3)nc2c1F.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AMILCPUBPBSCQK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25ClFNO3S/c1-12-17(21(23(28)29)30-24(2,3)4)18(14-7-9-15(25)10-8-14)22-20(19(12)26)27-16(31-22)11-13-5-6-13/h7-10,13,21H,5-6,11H2,1-4H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 461.99 g/mol, XLogP of 6.96, 6 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)-2-(cyclopropylmethyl)-4-fluoro-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71003644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).