[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate

C26H24N2O4S — CID 1326378

IUPAC[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C26H24N2O4S/c1-17(2)21-16-22(27-26-20-11-7-8-12-24(20)33(30,31)28-26)18(3)15-23(21)32-25(29)14-13-19-9-5-4-6-10-19/h4-17H,1-3H3,(H,27,28)/b14-13+
InChIKeyHAIUOAWKWQSZIP-BUHFOSPRSA-N
MW460.56 g/mol
LogP5.30
Rot. Bonds5

About [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate

[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 1326378) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate
PubChem CID1326378
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C26H24N2O4S/c1-17(2)21-16-22(27-26-20-11-7-8-12-24(20)33(30,31)28-26)18(3)15-23(21)32-25(29)14-13-19-9-5-4-6-10-19/h4-17H,1-3H3,(H,27,28)/b14-13+
InChIKeyHAIUOAWKWQSZIP-BUHFOSPRSA-N
XLogP5.30
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
CID 21213642
[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate
CID 1348228
(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
CID 6125282
1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 2290434
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
CID 21214643
(2-propan-2-ylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 917922
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
N-(2,5-dichlorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 691376
[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4060086
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005

Frequently Asked Questions

What is the IUPAC name of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate (CID 1326378) is [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate is Cc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is HAIUOAWKWQSZIP-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17(2)21-16-22(27-26-20-11-7-8-12-24(20)33(30,31)28-26)18(3)15-23(21)32-25(29)14-13-19-9-5-4-6-10-19/h4-17H,1-3H3,(H,27,28)/b14-13+.
What are the key properties of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate?
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 460.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 1326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).