2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

C20H19ClN4O5S — CID 55937138

IUPAC2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCOc1cccc2sc(NC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)nc12
InChIInChI=1S/C20H19ClN4O5S/c1-10(2)16(22-18(26)12-8-7-11(25(28)29)9-13(12)21)19(27)24-20-23-17-14(30-3)5-4-6-15(17)31-20/h4-10,16H,1-3H3,(H,22,26)(H,23,24,27)/t16-/m0/s1
InChIKeyOPFRKPIMFVJTMW-INIZCTEOSA-N
MW462.92 g/mol
LogP4.26
Rot. Bonds7

About 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 55937138) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID55937138
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCOc1cccc2sc(NC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)nc12
InChIInChI=1S/C20H19ClN4O5S/c1-10(2)16(22-18(26)12-8-7-11(25(28)29)9-13(12)21)19(27)24-20-23-17-14(30-3)5-4-6-15(17)31-20/h4-10,16H,1-3H3,(H,22,26)(H,23,24,27)/t16-/m0/s1
InChIKeyOPFRKPIMFVJTMW-INIZCTEOSA-N
XLogP4.26
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
2-chloro-N-[(2S)-3-methyl-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55944699
N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55943557
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55943486
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55384705
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43952137
2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 7615222
benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55943275

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 55937138) is 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is COc1cccc2sc(NC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)nc12.
What is the InChIKey of 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is OPFRKPIMFVJTMW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-10(2)16(22-18(26)12-8-7-11(25(28)29)9-13(12)21)19(27)24-20-23-17-14(30-3)5-4-6-15(17)31-20/h4-10,16H,1-3H3,(H,22,26)(H,23,24,27)/t16-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 462.92 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 55937138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).