(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid

C27H26ClN3O4S — CID 87288118

IUPAC(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H26ClN3O4S/c1-15(2)12-22(26(33)34)30-25(32)20-10-6-17(13-23(20)35-3)16-4-8-19(9-5-16)29-27-31-21-11-7-18(28)14-24(21)36-27/h4-11,13-15,22H,12H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-/m0/s1
InChIKeyDGIRFXGWTWBYGR-QFIPXVFZSA-N
MW524.04 g/mol
LogP6.60
Rot. Bonds9

About (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid (PubChem CID 87288118) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
PubChem CID87288118
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Name(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H26ClN3O4S/c1-15(2)12-22(26(33)34)30-25(32)20-10-6-17(13-23(20)35-3)16-4-8-19(9-5-16)29-27-31-21-11-7-18(28)14-24(21)36-27/h4-11,13-15,22H,12H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-/m0/s1
InChIKeyDGIRFXGWTWBYGR-QFIPXVFZSA-N
XLogP6.60
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11577230
1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one
CID 150687201
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
CID 11511327
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid
CID 11496402
2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid
CID 61454607
methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate
CID 88974669
6-chloro-N-(4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-amine
CID 79525686
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid (CID 87288118) is (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid is COc1cc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is DGIRFXGWTWBYGR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-15(2)12-22(26(33)34)30-25(32)20-10-6-17(13-23(20)35-3)16-4-8-19(9-5-16)29-27-31-21-11-7-18(28)14-24(21)36-27/h4-11,13-15,22H,12H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 524.04 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 87288118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).