(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide

C34H30N4O3S — CID 56970999

IUPAC(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide
SMILESCc1cc(C)cc(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C34H30N4O3S/c1-21-15-22(2)17-24(16-21)19-32(40)36-28(18-23-7-13-27(39)14-8-23)33(41)35-26-11-9-25(10-12-26)29-20-38-30-5-3-4-6-31(30)42-34(38)37-29/h3-17,20,28,39H,18-19H2,1-2H3,(H,35,41)(H,36,40)/t28-/m0/s1
InChIKeyFVMCPDCTSVFIKD-NDEPHWFRSA-N
MW574.71 g/mol
LogP6.45
Rot. Bonds8

About (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide

(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide (PubChem CID 56970999) has the molecular formula C34H30N4O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide
PubChem CID56970999
Molecular FormulaC34H30N4O3S
Molecular Weight574.71 g/mol
Exact Mass574.20
IUPAC Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide
SMILESCc1cc(C)cc(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C34H30N4O3S/c1-21-15-22(2)17-24(16-21)19-32(40)36-28(18-23-7-13-27(39)14-8-23)33(41)35-26-11-9-25(10-12-26)29-20-38-30-5-3-4-6-31(30)42-34(38)37-29/h3-17,20,28,39H,18-19H2,1-2H3,(H,35,41)(H,36,40)/t28-/m0/s1
InChIKeyFVMCPDCTSVFIKD-NDEPHWFRSA-N
XLogP6.45
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide (CID 56970999) is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide is Cc1cc(C)cc(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide?
The InChIKey is FVMCPDCTSVFIKD-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H30N4O3S/c1-21-15-22(2)17-24(16-21)19-32(40)36-28(18-23-7-13-27(39)14-8-23)33(41)35-26-11-9-25(10-12-26)29-20-38-30-5-3-4-6-31(30)42-34(38)37-29/h3-17,20,28,39H,18-19H2,1-2H3,(H,35,41)(H,36,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide?
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide has a molecular weight of 574.71 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)propanamide is sourced from PubChem (CID 56970999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).