ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate

C18H13N3O4S2 — CID 118395715

IUPACethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate
SMILESCCOC(=O)c1cnc2sc3cc(Sc4ccc([N+](=O)[O-])cc4)ccc3n12
InChIInChI=1S/C18H13N3O4S2/c1-2-25-17(22)15-10-19-18-20(15)14-8-7-13(9-16(14)27-18)26-12-5-3-11(4-6-12)21(23)24/h3-10H,2H2,1H3
InChIKeyPMCBOYXSWVLAKS-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.79
Rot. Bonds5

About ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate

ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate (PubChem CID 118395715) has the molecular formula C18H13N3O4S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate
PubChem CID118395715
Molecular FormulaC18H13N3O4S2
Molecular Weight399.45 g/mol
Exact Mass399.03
IUPAC Nameethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate
SMILESCCOC(=O)c1cnc2sc3cc(Sc4ccc([N+](=O)[O-])cc4)ccc3n12
InChIInChI=1S/C18H13N3O4S2/c1-2-25-17(22)15-10-19-18-20(15)14-8-7-13(9-16(14)27-18)26-12-5-3-11(4-6-12)21(23)24/h3-10H,2H2,1H3
InChIKeyPMCBOYXSWVLAKS-UHFFFAOYSA-N
XLogP4.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 6-(4-aminophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylate;ethyl 6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylate
CID 159090673
ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate
CID 134095645
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-ethyl-6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
CID 135369387
ethyl 2-[6-nitro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941224
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate?
The IUPAC name of ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate (CID 118395715) is ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate?
The canonical SMILES for ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate is CCOC(=O)c1cnc2sc3cc(Sc4ccc([N+](=O)[O-])cc4)ccc3n12.
What is the InChIKey of ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate?
The InChIKey is PMCBOYXSWVLAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S2/c1-2-25-17(22)15-10-19-18-20(15)14-8-7-13(9-16(14)27-18)26-12-5-3-11(4-6-12)21(23)24/h3-10H,2H2,1H3.
What are the key properties of ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate?
ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate is sourced from PubChem (CID 118395715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).