ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

C19H17N3O5S — CID 26264470

IUPACethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5S/c1-4-27-18(24)13-7-12(8-14(9-13)22(25)26)17(23)21-19-20-16-11(3)5-10(2)6-15(16)28-19/h5-9H,4H2,1-3H3,(H,20,21,23)
InChIKeyKTLJNAUARVZPNC-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.25
Rot. Bonds5

About ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 26264470) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
PubChem CID26264470
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Nameethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5S/c1-4-27-18(24)13-7-12(8-14(9-13)22(25)26)17(23)21-19-20-16-11(3)5-10(2)6-15(16)28-19/h5-9H,4H2,1-3H3,(H,20,21,23)
InChIKeyKTLJNAUARVZPNC-UHFFFAOYSA-N
XLogP4.25
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.25
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'}

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Related Compounds

methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7494672
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7549250
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 46528322
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 32864325
ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 52699326
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate (CID 26264470) is ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is KTLJNAUARVZPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-4-27-18(24)13-7-12(8-14(9-13)22(25)26)17(23)21-19-20-16-11(3)5-10(2)6-15(16)28-19/h5-9H,4H2,1-3H3,(H,20,21,23).
What are the key properties of ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 399.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 26264470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).