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

C8H9ClN4O3S — CID 72584491

IUPACN-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
SMILESO=[N+]([O-])N=C1COCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C8H9ClN4O3S/c9-8-10-3-6(17-8)4-12-1-2-16-5-7(12)11-13(14)15/h3H,1-2,4-5H2
InChIKeyPPMXDYGMUPYMTH-UHFFFAOYSA-N
MW276.70 g/mol
LogP1.22
Rot. Bonds3

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

N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide (PubChem CID 72584491) has the molecular formula C8H9ClN4O3S and a molecular weight of 276.70 g/mol. Its IUPAC name is N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide.

Molecular Properties

Compound NameN-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
PubChem CID72584491
Molecular FormulaC8H9ClN4O3S
Molecular Weight276.70 g/mol
Exact Mass276.01
IUPAC NameN-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
SMILESO=[N+]([O-])N=C1COCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C8H9ClN4O3S/c9-8-10-3-6(17-8)4-12-1-2-16-5-7(12)11-13(14)15/h3H,1-2,4-5H2
InChIKeyPPMXDYGMUPYMTH-UHFFFAOYSA-N
XLogP1.22
TPSA80.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
CID 22946078
N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 136985349
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
CID 135852985
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-thiadiazinan-4-ylidene]nitramide
CID 177454770
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778494
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethyl-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 23391936
(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
CID 88935776
(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 172949263
[1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-ylidene]cyanamide
CID 20643132
N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide
CID 72613182
(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane
CID 148723683
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine
CID 46236537

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide?
The IUPAC name of N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide (CID 72584491) is N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide.
What is the SMILES notation for N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide?
The canonical SMILES for N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide is O=[N+]([O-])N=C1COCCN1Cc1cnc(Cl)s1.
What is the InChIKey of N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide?
The InChIKey is PPMXDYGMUPYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3S/c9-8-10-3-6(17-8)4-12-1-2-16-5-7(12)11-13(14)15/h3H,1-2,4-5H2.
What are the key properties of N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide?
N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide has a molecular weight of 276.70 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide is sourced from PubChem (CID 72584491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).