(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide

C8H10ClN5O2S — CID 135852985

IUPAC(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1/NCCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C8H10ClN5O2S/c9-7-11-4-6(17-7)5-13-3-1-2-10-8(13)12-14(15)16/h4H,1-3,5H2,(H,10,12)
InChIKeyZMVSOXBOHGLVSJ-UHFFFAOYSA-N
MW275.72 g/mol
LogP1.14
Rot. Bonds3

About (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide

(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide (PubChem CID 135852985) has the molecular formula C8H10ClN5O2S and a molecular weight of 275.72 g/mol. Its IUPAC name is (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide.

Molecular Properties

Compound Name(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
PubChem CID135852985
Molecular FormulaC8H10ClN5O2S
Molecular Weight275.72 g/mol
Exact Mass275.02
IUPAC Name(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1/NCCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C8H10ClN5O2S/c9-7-11-4-6(17-7)5-13-3-1-2-10-8(13)12-14(15)16/h4H,1-3,5H2,(H,10,12)
InChIKeyZMVSOXBOHGLVSJ-UHFFFAOYSA-N
XLogP1.14
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide?
The IUPAC name of (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide (CID 135852985) is (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide.
What is the SMILES notation for (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide?
The canonical SMILES for (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide is O=[N+]([O-])/N=C1/NCCCN1Cc1cnc(Cl)s1.
What is the InChIKey of (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide?
The InChIKey is ZMVSOXBOHGLVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O2S/c9-7-11-4-6(17-7)5-13-3-1-2-10-8(13)12-14(15)16/h4H,1-3,5H2,(H,10,12).
What are the key properties of (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide?
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide has a molecular weight of 275.72 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide is sourced from PubChem (CID 135852985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).