(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid

C26H24N4O6S — CID 11577230

IUPAC(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H24N4O6S/c1-14(2)23(25(32)33)29-24(31)19-10-6-16(12-21(19)36-3)15-4-7-17(8-5-15)27-26-28-20-11-9-18(30(34)35)13-22(20)37-26/h4-14,23H,1-3H3,(H,27,28)(H,29,31)(H,32,33)/t23-/m0/s1
InChIKeyKXOBRFPKANYBCB-QHCPKHFHSA-N
MW520.57 g/mol
LogP5.46
Rot. Bonds9

About (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 11577230) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID11577230
Molecular FormulaC26H24N4O6S
Molecular Weight520.57 g/mol
Exact Mass520.14
IUPAC Name(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H24N4O6S/c1-14(2)23(25(32)33)29-24(31)19-10-6-16(12-21(19)36-3)15-4-7-17(8-5-15)27-26-28-20-11-9-18(30(34)35)13-22(20)37-26/h4-14,23H,1-3H3,(H,27,28)(H,29,31)(H,32,33)/t23-/m0/s1
InChIKeyKXOBRFPKANYBCB-QHCPKHFHSA-N
XLogP5.46
TPSA143.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.46
H-Bond Donors ≤ 53
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'}

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Related Compounds

(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
CID 87288118
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
CID 11511327
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
2-chloro-N-[(2S)-3-methyl-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55944699
2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55937138
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 11577230) is (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid is COc1cc(-c2ccc(Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is KXOBRFPKANYBCB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-14(2)23(25(32)33)29-24(31)19-10-6-16(12-21(19)36-3)15-4-7-17(8-5-15)27-26-28-20-11-9-18(30(34)35)13-22(20)37-26/h4-14,23H,1-3H3,(H,27,28)(H,29,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 520.57 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11577230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).