[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol

C12H14ClN3O3S — CID 171526925

IUPAC[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol
SMILESO=S1(=O)N/C(=N/C2(CO)CCC2)Nc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClN3O3S/c13-8-2-3-9-10(6-8)20(18,19)16-11(14-9)15-12(7-17)4-1-5-12/h2-3,6,17H,1,4-5,7H2,(H2,14,15,16)
InChIKeyXISJEIMIKYSERV-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.31
Rot. Bonds2

About [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol

[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol (PubChem CID 171526925) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol
PubChem CID171526925
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol
SMILESO=S1(=O)N/C(=N/C2(CO)CCC2)Nc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClN3O3S/c13-8-2-3-9-10(6-8)20(18,19)16-11(14-9)15-12(7-17)4-1-5-12/h2-3,6,17H,1,4-5,7H2,(H2,14,15,16)
InChIKeyXISJEIMIKYSERV-UHFFFAOYSA-N
XLogP1.31
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol?
The IUPAC name of [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol (CID 171526925) is [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol?
The canonical SMILES for [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol is O=S1(=O)N/C(=N/C2(CO)CCC2)Nc2ccc(Cl)cc21.
What is the InChIKey of [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol?
The InChIKey is XISJEIMIKYSERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c13-8-2-3-9-10(6-8)20(18,19)16-11(14-9)15-12(7-17)4-1-5-12/h2-3,6,17H,1,4-5,7H2,(H2,14,15,16).
What are the key properties of [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol?
[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol has a molecular weight of 315.78 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol is sourced from PubChem (CID 171526925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).