(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid

C25H22ClN3O3S — CID 11511327

IUPAC(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccccc4s3)cc2)cc1Cl)C(=O)O
InChIInChI=1S/C25H22ClN3O3S/c1-14(2)22(24(31)32)29-23(30)18-12-9-16(13-19(18)26)15-7-10-17(11-8-15)27-25-28-20-5-3-4-6-21(20)33-25/h3-14,22H,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyTZVSJALRAKYRIM-QFIPXVFZSA-N
MW479.99 g/mol
LogP6.20
Rot. Bonds7

About (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid (PubChem CID 11511327) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
PubChem CID11511327
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccccc4s3)cc2)cc1Cl)C(=O)O
InChIInChI=1S/C25H22ClN3O3S/c1-14(2)22(24(31)32)29-23(30)18-12-9-16(13-19(18)26)15-7-10-17(11-8-15)27-25-28-20-5-3-4-6-21(20)33-25/h3-14,22H,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyTZVSJALRAKYRIM-QFIPXVFZSA-N
XLogP6.20
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11577230
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 59385271
N-(4-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 2360618
(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
CID 87288118
methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 161410976
(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane
CID 159048816
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
(2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
CID 46181055
(2R)-2-[(4-chloroquinoline-2-carbonyl)amino]-3-methylbutanoic acid
CID 79009434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid (CID 11511327) is (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccccc4s3)cc2)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is TZVSJALRAKYRIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-14(2)22(24(31)32)29-23(30)18-12-9-16(13-19(18)26)15-7-10-17(11-8-15)27-25-28-20-5-3-4-6-21(20)33-25/h3-14,22H,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 479.99 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11511327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).