(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid

C20H22N2O5S3 — CID 10298650

IUPAC(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CSc2nc3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3s2)cc1
InChIInChI=1S/C20H22N2O5S3/c1-12(2)18(19(23)24)22-30(25,26)15-8-9-16-17(10-15)29-20(21-16)28-11-13-4-6-14(27-3)7-5-13/h4-10,12,18,22H,11H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyZZDLVGGNHRHRCV-GOSISDBHSA-N
MW466.61 g/mol
LogP3.98
Rot. Bonds9

About (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10298650) has the molecular formula C20H22N2O5S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10298650
Molecular FormulaC20H22N2O5S3
Molecular Weight466.61 g/mol
Exact Mass466.07
IUPAC Name(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CSc2nc3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3s2)cc1
InChIInChI=1S/C20H22N2O5S3/c1-12(2)18(19(23)24)22-30(25,26)15-8-9-16-17(10-15)29-20(21-16)28-11-13-4-6-14(27-3)7-5-13/h4-10,12,18,22H,11H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyZZDLVGGNHRHRCV-GOSISDBHSA-N
XLogP3.98
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10276953
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 10199496
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 40972942
(2S)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]butanamide
CID 92666446
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 20868797
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868804
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-(2-methoxy-5-methylphenyl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868815

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid (CID 10298650) is (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid is COc1ccc(CSc2nc3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3s2)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZZDLVGGNHRHRCV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O5S3/c1-12(2)18(19(23)24)22-30(25,26)15-8-9-16-17(10-15)29-20(21-16)28-11-13-4-6-14(27-3)7-5-13/h4-10,12,18,22H,11H2,1-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 466.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10298650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).