(2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one

C34H31N3O5S — CID 6899750

IUPAC(2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
SMILESCCOc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C34H31N3O5S/c1-3-41-27-15-11-22(12-16-27)19-25-8-6-10-29-31(25)35-34-36(32(29)24-13-17-28(18-14-24)42-4-2)33(38)30(43-34)21-23-7-5-9-26(20-23)37(39)40/h5,7,9,11-21,32H,3-4,6,8,10H2,1-2H3/b25-19+,30-21+/t32-/m1/s1
InChIKeyDCAYBBNFLNYKAP-RIUZKRKCSA-N
MW593.71 g/mol
LogP6.19
Rot. Bonds8

About (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one

(2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 6899750) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

Compound Name(2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
PubChem CID6899750
Molecular FormulaC34H31N3O5S
Molecular Weight593.71 g/mol
Exact Mass593.20
IUPAC Name(2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
SMILESCCOc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C34H31N3O5S/c1-3-41-27-15-11-22(12-16-27)19-25-8-6-10-29-31(25)35-34-36(32(29)24-13-17-28(18-14-24)42-4-2)33(38)30(43-34)21-23-7-5-9-26(20-23)37(39)40/h5,7,9,11-21,32H,3-4,6,8,10H2,1-2H3/b25-19+,30-21+/t32-/m1/s1
InChIKeyDCAYBBNFLNYKAP-RIUZKRKCSA-N
XLogP6.19
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 129438931
(2Z,9E)-2-[(3-bromophenyl)methylidene]-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 6519428
(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98420812
(2E,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408786
(5Z,14Z)-8-(4-methoxyphenyl)-5,14-bis[(4-methoxyphenyl)methylidene]-4-thia-2,7-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2-dien-6-one
CID 177482430
(2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 99655536
(5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 129438094
2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 53449528
(2E,9Z)-2-benzylidene-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408833
(2E,5R,9E)-5-[4-(dimethylamino)phenyl]-9-[[4-(dimethylamino)phenyl]methylidene]-2-[(2-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 6899727
5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23962117
14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832502

Frequently Asked Questions

What is the IUPAC name of (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The IUPAC name of (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 6899750) is (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.
What is the SMILES notation for (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The canonical SMILES for (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is CCOc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OCC)cc2)cc1.
What is the InChIKey of (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The InChIKey is DCAYBBNFLNYKAP-RIUZKRKCSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-3-41-27-15-11-22(12-16-27)19-25-8-6-10-29-31(25)35-34-36(32(29)24-13-17-28(18-14-24)42-4-2)33(38)30(43-34)21-23-7-5-9-26(20-23)37(39)40/h5,7,9,11-21,32H,3-4,6,8,10H2,1-2H3/b25-19+,30-21+/t32-/m1/s1.
What are the key properties of (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
(2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 593.71 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 6899750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).