(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine

C9H10ClN3O3S — CID 22946078

IUPAC(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
SMILESO=[N+]([O-])/C=C1/COCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C9H10ClN3O3S/c10-9-11-3-8(17-9)5-12-1-2-16-6-7(12)4-13(14)15/h3-4H,1-2,5-6H2/b7-4-
InChIKeyMSXFPAWKOMFQGS-DAXSKMNVSA-N
MW275.72 g/mol
LogP1.75
Rot. Bonds3

About (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine

(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine (PubChem CID 22946078) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine.

Molecular Properties

Compound Name(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
PubChem CID22946078
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Name(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
SMILESO=[N+]([O-])/C=C1/COCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C9H10ClN3O3S/c10-9-11-3-8(17-9)5-12-1-2-16-6-7(12)4-13(14)15/h3-4H,1-2,5-6H2/b7-4-
InChIKeyMSXFPAWKOMFQGS-DAXSKMNVSA-N
XLogP1.75
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine?
The IUPAC name of (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine (CID 22946078) is (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine.
What is the SMILES notation for (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine?
The canonical SMILES for (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine is O=[N+]([O-])/C=C1/COCCN1Cc1cnc(Cl)s1.
What is the InChIKey of (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine?
The InChIKey is MSXFPAWKOMFQGS-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c10-9-11-3-8(17-9)5-12-1-2-16-6-7(12)4-13(14)15/h3-4H,1-2,5-6H2/b7-4-.
What are the key properties of (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine?
(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine has a molecular weight of 275.72 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine is sourced from PubChem (CID 22946078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).