[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

C27H21N3O3S2 — CID 23888045

IUPAC[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccccc3-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C27H21N3O3S2/c1-16-11-13-18(14-12-16)22-15-34-27(29-22)30-24(31)17(2)33-26(32)20-8-4-3-7-19(20)25-28-21-9-5-6-10-23(21)35-25/h3-15,17H,1-2H3,(H,29,30,31)
InChIKeyWJCMODNMJMBTDJ-UHFFFAOYSA-N
MW499.62 g/mol
LogP6.58
Rot. Bonds6

About [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 23888045) has the molecular formula C27H21N3O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID23888045
Molecular FormulaC27H21N3O3S2
Molecular Weight499.62 g/mol
Exact Mass499.10
IUPAC Name[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccccc3-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C27H21N3O3S2/c1-16-11-13-18(14-12-16)22-15-34-27(29-22)30-24(31)17(2)33-26(32)20-8-4-3-7-19(20)25-28-21-9-5-6-10-23(21)35-25/h3-15,17H,1-2H3,(H,29,30,31)
InChIKeyWJCMODNMJMBTDJ-UHFFFAOYSA-N
XLogP6.58
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 3668963
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
CID 16796710
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2,3-dimethoxybenzoate
CID 2503288
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 40955639
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 7891821
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 4689295
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 3883762
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796055
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 23888045) is [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is Cc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccccc3-c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is WJCMODNMJMBTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S2/c1-16-11-13-18(14-12-16)22-15-34-27(29-22)30-24(31)17(2)33-26(32)20-8-4-3-7-19(20)25-28-21-9-5-6-10-23(21)35-25/h3-15,17H,1-2H3,(H,29,30,31).
What are the key properties of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 499.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 23888045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).