(NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

C8H11ClN5O3S+ — CID 142095655

IUPAC(NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(Cc2c[nH+]c(Cl)s2)/C1=N/[N+](=O)[O-]
InChIInChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/p+1/b11-8+
InChIKeyNWWZPOKUUAIXIW-DHZHZOJOSA-O
MW292.73 g/mol
LogP0.44
Rot. Bonds3

About (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

(NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 142095655) has the molecular formula C8H11ClN5O3S+ and a molecular weight of 292.73 g/mol. Its IUPAC name is (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID142095655
Molecular FormulaC8H11ClN5O3S+
Molecular Weight292.73 g/mol
Exact Mass292.03
IUPAC Name(NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(Cc2c[nH+]c(Cl)s2)/C1=N/[N+](=O)[O-]
InChIInChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/p+1/b11-8+
InChIKeyNWWZPOKUUAIXIW-DHZHZOJOSA-O
XLogP0.44
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 50.44
H-Bond Donors ≤ 50
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 (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 142095655) is (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is CN1COCN(Cc2c[nH+]c(Cl)s2)/C1=N/[N+](=O)[O-].
What is the InChIKey of (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is NWWZPOKUUAIXIW-DHZHZOJOSA-O. The full InChI is InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/p+1/b11-8+.
What are the key properties of (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
(NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 292.73 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[(2-chloro-1,3-thiazol-3-ium-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 142095655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).