1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

C20H18ClN3O5S2 — CID 2480198

IUPAC1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C20H18ClN3O5S2/c1-30-9-8-16(23-19(25)13-7-6-12(24(27)28)10-14(13)21)20(26)29-11-18-22-15-4-2-3-5-17(15)31-18/h2-7,10,16H,8-9,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyOVENQBQVEKNQRG-INIZCTEOSA-N
MW479.97 g/mol
LogP4.45
Rot. Bonds9

About 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2480198) has the molecular formula C20H18ClN3O5S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2480198
Molecular FormulaC20H18ClN3O5S2
Molecular Weight479.97 g/mol
Exact Mass479.04
IUPAC Name1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C20H18ClN3O5S2/c1-30-9-8-16(23-19(25)13-7-6-12(24(27)28)10-14(13)21)20(26)29-11-18-22-15-4-2-3-5-17(15)31-18/h2-7,10,16H,8-9,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyOVENQBQVEKNQRG-INIZCTEOSA-N
XLogP4.45
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
2-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43039996
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
N-[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55389624
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 43035847

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (CID 2480198) is 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is OVENQBQVEKNQRG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2/c1-30-9-8-16(23-19(25)13-7-6-12(24(27)28)10-14(13)21)20(26)29-11-18-22-15-4-2-3-5-17(15)31-18/h2-7,10,16H,8-9,11H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 479.97 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2480198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).