(2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C28H28N4O6S — CID 98391917

IUPAC(2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H28N4O6S/c1-28(2,3)25(33)21(17-29)27-31(19-6-8-20(37-4)9-7-19)26(34)24(39-27)16-18-5-10-22(23(15-18)32(35)36)30-11-13-38-14-12-30/h5-10,15-16H,11-14H2,1-4H3/b24-16-,27-21+
InChIKeyUZWIQZJIICKRQL-YGTWWWIMSA-N
MW548.62 g/mol
LogP2.77
Rot. Bonds6

About (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 98391917) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID98391917
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Name(2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H28N4O6S/c1-28(2,3)25(33)21(17-29)27-31(19-6-8-20(37-4)9-7-19)26(34)24(39-27)16-18-5-10-22(23(15-18)32(35)36)30-11-13-38-14-12-30/h5-10,15-16H,11-14H2,1-4H3/b24-16-,27-21+
InChIKeyUZWIQZJIICKRQL-YGTWWWIMSA-N
XLogP2.77
TPSA127.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 98391917) is (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is COc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)C(C)(C)C)cc1.
What is the InChIKey of (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is UZWIQZJIICKRQL-YGTWWWIMSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-28(2,3)25(33)21(17-29)27-31(19-6-8-20(37-4)9-7-19)26(34)24(39-27)16-18-5-10-22(23(15-18)32(35)36)30-11-13-38-14-12-30/h5-10,15-16H,11-14H2,1-4H3/b24-16-,27-21+.
What are the key properties of (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 548.62 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 98391917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).