3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine

C20H15N5O3S — CID 98172711

IUPAC3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
SMILESCOc1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)csc2=Nc2ncccn2)cc1
InChIInChI=1S/C20H15N5O3S/c1-28-17-9-7-15(8-10-17)24-18(14-3-5-16(6-4-14)25(26)27)13-29-20(24)23-19-21-11-2-12-22-19/h2-13H,1H3
InChIKeyXIGJVJMPAQVWBA-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.14
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine

3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine (PubChem CID 98172711) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
PubChem CID98172711
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
SMILESCOc1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)csc2=Nc2ncccn2)cc1
InChIInChI=1S/C20H15N5O3S/c1-28-17-9-7-15(8-10-17)24-18(14-3-5-16(6-4-14)25(26)27)13-29-20(24)23-19-21-11-2-12-22-19/h2-13H,1H3
InChIKeyXIGJVJMPAQVWBA-UHFFFAOYSA-N
XLogP4.14
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
CID 53350002
N,3-bis(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 3743621
(1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol
CID 1212504
2-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrido[2,3-h]quinazolin-4-one
CID 11133653
N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine
CID 139218619
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
CID 91899191
N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 166642372
4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18813000
(Z)-3-ethyl-N-(6-methyl-2-pyridinyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 15318681

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine (CID 98172711) is 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine is COc1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)csc2=Nc2ncccn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine?
The InChIKey is XIGJVJMPAQVWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-28-17-9-7-15(8-10-17)24-18(14-3-5-16(6-4-14)25(26)27)13-29-20(24)23-19-21-11-2-12-22-19/h2-13H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine?
3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine has a molecular weight of 405.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 98172711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).