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

C24H21N3O6S — CID 21213642

IUPAC[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H21N3O6S/c1-14(2)19-13-20(25-23-18-6-4-5-7-22(18)34(31,32)26-23)15(3)12-21(19)33-24(28)16-8-10-17(11-9-16)27(29)30/h4-14H,1-3H3,(H,25,26)
InChIKeyFDACDNJUTKECKE-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.81
Rot. Bonds5

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

[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate (PubChem CID 21213642) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
PubChem CID21213642
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H21N3O6S/c1-14(2)19-13-20(25-23-18-6-4-5-7-22(18)34(31,32)26-23)15(3)12-21(19)33-24(28)16-8-10-17(11-9-16)27(29)30/h4-14H,1-3H3,(H,25,26)
InChIKeyFDACDNJUTKECKE-UHFFFAOYSA-N
XLogP4.81
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
CID 1007502
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride
CID 17386130
N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
CID 21214643
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 71296505
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate
CID 4049094
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
CID 21213702
(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 47590217
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 733227

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] 4-nitrobenzoate?
The IUPAC name of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate (CID 21213642) is [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate is Cc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)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] 4-nitrobenzoate?
The InChIKey is FDACDNJUTKECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-14(2)19-13-20(25-23-18-6-4-5-7-22(18)34(31,32)26-23)15(3)12-21(19)33-24(28)16-8-10-17(11-9-16)27(29)30/h4-14H,1-3H3,(H,25,26).
What are the key properties of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate?
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate has a molecular weight of 479.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] 4-nitrobenzoate is sourced from PubChem (CID 21213642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).