1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C22H24N2O5S — CID 51510328

IUPAC1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCc2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C22H24N2O5S/c1-13(2)20(24-21(25)14-9-15(27-3)11-16(10-14)28-4)22(26)29-12-19-23-17-7-5-6-8-18(17)30-19/h5-11,13,20H,12H2,1-4H3,(H,24,25)/t20-/m1/s1
InChIKeyQDSYMRQELIWOMR-HXUWFJFHSA-N
MW428.51 g/mol
LogP3.81
Rot. Bonds8

About 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 51510328) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID51510328
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCc2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C22H24N2O5S/c1-13(2)20(24-21(25)14-9-15(27-3)11-16(10-14)28-4)22(26)29-12-19-23-17-7-5-6-8-18(17)30-19/h5-11,13,20H,12H2,1-4H3,(H,24,25)/t20-/m1/s1
InChIKeyQDSYMRQELIWOMR-HXUWFJFHSA-N
XLogP3.81
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55338964
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926629
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 42161531
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 32738915
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
2-(1,3-benzothiazol-2-ylmethoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 43012771

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 51510328) is 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCc2nc3ccccc3s2)C(C)C)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is QDSYMRQELIWOMR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-13(2)20(24-21(25)14-9-15(27-3)11-16(10-14)28-4)22(26)29-12-19-23-17-7-5-6-8-18(17)30-19/h5-11,13,20H,12H2,1-4H3,(H,24,25)/t20-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 428.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 51510328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).