3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

C18H22N4O2S — CID 23760996

IUPAC3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)CC(C)C
InChIInChI=1S/C18H22N4O2S/c1-5-10-19-18-21(20-14(4)11-13(2)3)17(12-25-18)15-6-8-16(9-7-15)22(23)24/h5-9,12-13H,1,10-11H2,2-4H3/b19-18-,20-14?
InChIKeyOMSMUNMSJRDSBV-BVZGNOLBSA-N
MW358.47 g/mol
LogP4.48
Rot. Bonds7

About 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23760996) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23760996
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)CC(C)C
InChIInChI=1S/C18H22N4O2S/c1-5-10-19-18-21(20-14(4)11-13(2)3)17(12-25-18)15-6-8-16(9-7-15)22(23)24/h5-9,12-13H,1,10-11H2,2-4H3/b19-18-,20-14?
InChIKeyOMSMUNMSJRDSBV-BVZGNOLBSA-N
XLogP4.48
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23760996) is 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)CC(C)C.
What is the InChIKey of 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is OMSMUNMSJRDSBV-BVZGNOLBSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-5-10-19-18-21(20-14(4)11-13(2)3)17(12-25-18)15-6-8-16(9-7-15)22(23)24/h5-9,12-13H,1,10-11H2,2-4H3/b19-18-,20-14?.
What are the key properties of 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 358.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23760996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).