N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide

C15H18ClN5O2S — CID 54550518

IUPACN'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide
SMILESCC(N)=NN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C15H18ClN5O2S/c1-10(17)18-20-6-4-19(5-7-20)14(22)9-21-12-8-11(16)2-3-13(12)24-15(21)23/h2-3,8H,4-7,9H2,1H3,(H2,17,18)
InChIKeyZJOUEXMKYJWKBQ-UHFFFAOYSA-N
MW367.86 g/mol
LogP1.15
Rot. Bonds3

About N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide

N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide (PubChem CID 54550518) has the molecular formula C15H18ClN5O2S and a molecular weight of 367.86 g/mol. Its IUPAC name is N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide
PubChem CID54550518
Molecular FormulaC15H18ClN5O2S
Molecular Weight367.86 g/mol
Exact Mass367.09
IUPAC NameN'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide
SMILESCC(N)=NN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C15H18ClN5O2S/c1-10(17)18-20-6-4-19(5-7-20)14(22)9-21-12-8-11(16)2-3-13(12)24-15(21)23/h2-3,8H,4-7,9H2,1H3,(H2,17,18)
InChIKeyZJOUEXMKYJWKBQ-UHFFFAOYSA-N
XLogP1.15
TPSA83.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide?
The IUPAC name of N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide (CID 54550518) is N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide.
What is the SMILES notation for N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide?
The canonical SMILES for N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide is CC(N)=NN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.
What is the InChIKey of N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide?
The InChIKey is ZJOUEXMKYJWKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2S/c1-10(17)18-20-6-4-19(5-7-20)14(22)9-21-12-8-11(16)2-3-13(12)24-15(21)23/h2-3,8H,4-7,9H2,1H3,(H2,17,18).
What are the key properties of N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide?
N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide has a molecular weight of 367.86 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide is sourced from PubChem (CID 54550518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).