(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

C34H33N5O3S — CID 6899727

IUPAC(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
SMILESCN(C)c1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n2[C@@H]3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H33N5O3S/c1-36(2)26-16-12-22(13-17-26)20-25-9-7-10-28-31(25)35-34-38(32(28)23-14-18-27(19-15-23)37(3)4)33(40)30(43-34)21-24-8-5-6-11-29(24)39(41)42/h5-6,8,11-21,32H,7,9-10H2,1-4H3/b25-20+,30-21+/t32-/m1/s1
InChIKeyCXMPQWBMCKMPDJ-CJFQQIECSA-N
MW591.74 g/mol
LogP5.52
Rot. Bonds6

About (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

(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 (PubChem CID 6899727) has the molecular formula C34H33N5O3S and a molecular weight of 591.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6899727
Molecular FormulaC34H33N5O3S
Molecular Weight591.74 g/mol
Exact Mass591.23
IUPAC Name(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
SMILESCN(C)c1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n2[C@@H]3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H33N5O3S/c1-36(2)26-16-12-22(13-17-26)20-25-9-7-10-28-31(25)35-34-38(32(28)23-14-18-27(19-15-23)37(3)4)33(40)30(43-34)21-24-8-5-6-11-29(24)39(41)42/h5-6,8,11-21,32H,7,9-10H2,1-4H3/b25-20+,30-21+/t32-/m1/s1
InChIKeyCXMPQWBMCKMPDJ-CJFQQIECSA-N
XLogP5.52
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(2E,5R,9E)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-9-[[4-(dimethylamino)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98389212
(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,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
(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
(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
(2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408826
(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
(2E,9E)-2-[(4-chlorophenyl)methylidene]-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 51370495
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n2[C@@H]3c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is CXMPQWBMCKMPDJ-CJFQQIECSA-N. The full InChI is InChI=1S/C34H33N5O3S/c1-36(2)26-16-12-22(13-17-26)20-25-9-7-10-28-31(25)35-34-38(32(28)23-14-18-27(19-15-23)37(3)4)33(40)30(43-34)21-24-8-5-6-11-29(24)39(41)42/h5-6,8,11-21,32H,7,9-10H2,1-4H3/b25-20+,30-21+/t32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.74 g/mol, XLogP of 5.52, 6 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-(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 is sourced from PubChem (CID 6899727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).