[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate

C29H22N2O3S — CID 3544974

IUPAC[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(OC(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C29H22N2O3S/c1-18-7-5-9-20(15-18)27(32)30-22-13-14-23(28-31-24-11-3-4-12-26(24)35-28)25(17-22)34-29(33)21-10-6-8-19(2)16-21/h3-17H,1-2H3,(H,30,32)
InChIKeySBVKJZTXXXGPFV-UHFFFAOYSA-N
MW478.57 g/mol
LogP7.05
Rot. Bonds5

About [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate

[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate (PubChem CID 3544974) has the molecular formula C29H22N2O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
PubChem CID3544974
Molecular FormulaC29H22N2O3S
Molecular Weight478.57 g/mol
Exact Mass478.14
IUPAC Name[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(OC(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C29H22N2O3S/c1-18-7-5-9-20(15-18)27(32)30-22-13-14-23(28-31-24-11-3-4-12-26(24)35-28)25(17-22)34-29(33)21-10-6-8-19(2)16-21/h3-17H,1-2H3,(H,30,32)
InChIKeySBVKJZTXXXGPFV-UHFFFAOYSA-N
XLogP7.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 46364016
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide
CID 70896939
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
CID 28692152
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
N-(2-amino-1,3-benzothiazol-6-yl)-3-methylbenzamide
CID 50882009
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate (CID 3544974) is [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(OC(=O)c3cccc(C)c3)c2)c1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate?
The InChIKey is SBVKJZTXXXGPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3S/c1-18-7-5-9-20(15-18)27(32)30-22-13-14-23(28-31-24-11-3-4-12-26(24)35-28)25(17-22)34-29(33)21-10-6-8-19(2)16-21/h3-17H,1-2H3,(H,30,32).
What are the key properties of [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate?
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate has a molecular weight of 478.57 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3544974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).