4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine

C13H13N3O2S2 — CID 51133534

IUPAC4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine
SMILESO=[N+]([O-])c1ccc(-c2csc(N3CCSCC3)n2)cc1
InChIInChI=1S/C13H13N3O2S2/c17-16(18)11-3-1-10(2-4-11)12-9-20-13(14-12)15-5-7-19-8-6-15/h1-4,9H,5-8H2
InChIKeyLAFICBMZTCXTHE-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.27
Rot. Bonds3

About 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine

4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine (PubChem CID 51133534) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine
PubChem CID51133534
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine
SMILESO=[N+]([O-])c1ccc(-c2csc(N3CCSCC3)n2)cc1
InChIInChI=1S/C13H13N3O2S2/c17-16(18)11-3-1-10(2-4-11)12-9-20-13(14-12)15-5-7-19-8-6-15/h1-4,9H,5-8H2
InChIKeyLAFICBMZTCXTHE-UHFFFAOYSA-N
XLogP3.27
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.27
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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Related Compounds

(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
CID 777785
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 2922172
4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
CID 63332999
(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447393
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088612
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
CID 56849928
4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 94036572
N,N-diethyl-4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)benzenesulfonamide
CID 8750581
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine?
The IUPAC name of 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine (CID 51133534) is 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine.
What is the SMILES notation for 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine?
The canonical SMILES for 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine is O=[N+]([O-])c1ccc(-c2csc(N3CCSCC3)n2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine?
The InChIKey is LAFICBMZTCXTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-16(18)11-3-1-10(2-4-11)12-9-20-13(14-12)15-5-7-19-8-6-15/h1-4,9H,5-8H2.
What are the key properties of 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine?
4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine has a molecular weight of 307.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine is sourced from PubChem (CID 51133534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).