(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate

C18H15N3O4S — CID 18007459

IUPAC(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)cc1
InChIInChI=1S/C18H15N3O4S/c19-11-12-3-5-13(6-4-12)18(22)25-14-7-8-15-16(10-14)26(23,24)20-17-2-1-9-21(15)17/h3-8,10,17,20H,1-2,9H2
InChIKeySRLWQJZIOACUFN-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.00
Rot. Bonds2

About (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate

(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate (PubChem CID 18007459) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate.

Molecular Properties

Compound Name(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate
PubChem CID18007459
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)cc1
InChIInChI=1S/C18H15N3O4S/c19-11-12-3-5-13(6-4-12)18(22)25-14-7-8-15-16(10-14)26(23,24)20-17-2-1-9-21(15)17/h3-8,10,17,20H,1-2,9H2
InChIKeySRLWQJZIOACUFN-UHFFFAOYSA-N
XLogP2.00
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
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CID 7741401
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CID 2667092
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate
CID 18288037
phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 67529778
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate?
The IUPAC name of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate (CID 18007459) is (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate.
What is the SMILES notation for (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate?
The canonical SMILES for (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)cc1.
What is the InChIKey of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate?
The InChIKey is SRLWQJZIOACUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c19-11-12-3-5-13(6-4-12)18(22)25-14-7-8-15-16(10-14)26(23,24)20-17-2-1-9-21(15)17/h3-8,10,17,20H,1-2,9H2.
What are the key properties of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate?
(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate has a molecular weight of 369.40 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate is sourced from PubChem (CID 18007459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).