1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate

C17H10N2O4S2 — CID 2325189

IUPAC1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H10N2O4S2/c20-17(23-9-16-18-12-3-1-2-4-14(12)25-16)15-8-10-7-11(19(21)22)5-6-13(10)24-15/h1-8H,9H2
InChIKeyVPQUKZZUSSUMIU-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.78
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate

1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 2325189) has the molecular formula C17H10N2O4S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID2325189
Molecular FormulaC17H10N2O4S2
Molecular Weight370.41 g/mol
Exact Mass370.01
IUPAC Name1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H10N2O4S2/c20-17(23-9-16-18-12-3-1-2-4-14(12)25-16)15-8-10-7-11(19(21)22)5-6-13(10)24-15/h1-8H,9H2
InChIKeyVPQUKZZUSSUMIU-UHFFFAOYSA-N
XLogP4.78
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
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

1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666372
3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46574604
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808565
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate (CID 2325189) is 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is VPQUKZZUSSUMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O4S2/c20-17(23-9-16-18-12-3-1-2-4-14(12)25-16)15-8-10-7-11(19(21)22)5-6-13(10)24-15/h1-8H,9H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2325189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).