(3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine

C29H22ClN7O5S — CID 11479060

IUPAC(3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine
SMILESC/N=C1\S[C@H]2C(=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]2c2ccccc2)N1c1c(C)noc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClN7O5S/c1-17-25(24(42-33-17)15-10-18-8-11-20(30)12-9-18)34-28-27(43-29(34)31-2)26(19-6-4-3-5-7-19)35(32-28)22-14-13-21(36(38)39)16-23(22)37(40)41/h3-16,26-27H,1-2H3/b15-10+,31-29-/t26-,27-/m1/s1
InChIKeyJEMWBFOWYYNKRK-UXCKNRFTSA-N
MW616.06 g/mol
LogP7.11
Rot. Bonds7

About (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine

(3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine (PubChem CID 11479060) has the molecular formula C29H22ClN7O5S and a molecular weight of 616.06 g/mol. Its IUPAC name is (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine.

Molecular Properties

Compound Name(3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine
PubChem CID11479060
Molecular FormulaC29H22ClN7O5S
Molecular Weight616.06 g/mol
Exact Mass615.11
IUPAC Name(3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine
SMILESC/N=C1\S[C@H]2C(=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]2c2ccccc2)N1c1c(C)noc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClN7O5S/c1-17-25(24(42-33-17)15-10-18-8-11-20(30)12-9-18)34-28-27(43-29(34)31-2)26(19-6-4-3-5-7-19)35(32-28)22-14-13-21(36(38)39)16-23(22)37(40)41/h3-16,26-27H,1-2H3/b15-10+,31-29-/t26-,27-/m1/s1
InChIKeyJEMWBFOWYYNKRK-UXCKNRFTSA-N
XLogP7.11
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
CID 11475299
4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
CID 100998223
4-[(5R,6R)-4-(2,4-dinitrophenyl)-10-(4-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
CID 100933195
4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene
CID 10671969
2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole
CID 12848170
5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole
CID 102589889
3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole
CID 6079913
5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 3944659
5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
CID 90895737
[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,4-dinitrophenyl)methanone
CID 124773746
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine?
The IUPAC name of (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine (CID 11479060) is (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine.
What is the SMILES notation for (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine?
The canonical SMILES for (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine is C/N=C1\S[C@H]2C(=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]2c2ccccc2)N1c1c(C)noc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine?
The InChIKey is JEMWBFOWYYNKRK-UXCKNRFTSA-N. The full InChI is InChI=1S/C29H22ClN7O5S/c1-17-25(24(42-33-17)15-10-18-8-11-20(30)12-9-18)34-28-27(43-29(34)31-2)26(19-6-4-3-5-7-19)35(32-28)22-14-13-21(36(38)39)16-23(22)37(40)41/h3-16,26-27H,1-2H3/b15-10+,31-29-/t26-,27-/m1/s1.
What are the key properties of (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine?
(3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine has a molecular weight of 616.06 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-6-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-(2,4-dinitrophenyl)-N-methyl-3-phenyl-3,3a-dihydropyrazolo[3,4-d][1,3]thiazol-5-imine is sourced from PubChem (CID 11479060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).