ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate

C22H21N5O7S — CID 118395679

IUPACethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)N1C=CN2c3c(cc(NC(C)=O)c(Oc4ccc([N+](=O)[O-])cc4)c3NC(C)=O)SC12
InChIInChI=1S/C22H21N5O7S/c1-4-33-22(30)26-10-9-25-19-17(35-21(25)26)11-16(23-12(2)28)20(18(19)24-13(3)29)34-15-7-5-14(6-8-15)27(31)32/h5-11,21H,4H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyPNFNHCKTDCUFSR-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.44
Rot. Bonds6

About ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate

ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 118395679) has the molecular formula C22H21N5O7S and a molecular weight of 499.51 g/mol. Its IUPAC name is ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID118395679
Molecular FormulaC22H21N5O7S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Nameethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)N1C=CN2c3c(cc(NC(C)=O)c(Oc4ccc([N+](=O)[O-])cc4)c3NC(C)=O)SC12
InChIInChI=1S/C22H21N5O7S/c1-4-33-22(30)26-10-9-25-19-17(35-21(25)26)11-16(23-12(2)28)20(18(19)24-13(3)29)34-15-7-5-14(6-8-15)27(31)32/h5-11,21H,4H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyPNFNHCKTDCUFSR-UHFFFAOYSA-N
XLogP4.44
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate (CID 118395679) is ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate is CCOC(=O)N1C=CN2c3c(cc(NC(C)=O)c(Oc4ccc([N+](=O)[O-])cc4)c3NC(C)=O)SC12.
What is the InChIKey of ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is PNFNHCKTDCUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O7S/c1-4-33-22(30)26-10-9-25-19-17(35-21(25)26)11-16(23-12(2)28)20(18(19)24-13(3)29)34-15-7-5-14(6-8-15)27(31)32/h5-11,21H,4H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-diacetamido-7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 118395679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).