(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one

C21H17N3O4S — CID 135514439

IUPAC(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1nc2ccc(/C=C3/S/C(=N\CCc4ccc5c(c4)OCO5)NC3=O)cc2o1
InChIInChI=1S/C21H17N3O4S/c1-12-23-15-4-2-14(9-17(15)28-12)10-19-20(25)24-21(29-19)22-7-6-13-3-5-16-18(8-13)27-11-26-16/h2-5,8-10H,6-7,11H2,1H3,(H,22,24,25)/b19-10+
InChIKeySIZHMRRBKDQCGM-VXLYETTFSA-N
MW407.45 g/mol
LogP3.67
Rot. Bonds4

About (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135514439) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135514439
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1nc2ccc(/C=C3/S/C(=N\CCc4ccc5c(c4)OCO5)NC3=O)cc2o1
InChIInChI=1S/C21H17N3O4S/c1-12-23-15-4-2-14(9-17(15)28-12)10-19-20(25)24-21(29-19)22-7-6-13-3-5-16-18(8-13)27-11-26-16/h2-5,8-10H,6-7,11H2,1H3,(H,22,24,25)/b19-10+
InChIKeySIZHMRRBKDQCGM-VXLYETTFSA-N
XLogP3.67
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135454864
[5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
CID 136596877
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020264
(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135656197
(5Z)-2-[2-(2-ethoxyphenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135428197
4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide
CID 136504652
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224616
5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135523441
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162315
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 135514439) is (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one is Cc1nc2ccc(/C=C3/S/C(=N\CCc4ccc5c(c4)OCO5)NC3=O)cc2o1.
What is the InChIKey of (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SIZHMRRBKDQCGM-VXLYETTFSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-12-23-15-4-2-14(9-17(15)28-12)10-19-20(25)24-21(29-19)22-7-6-13-3-5-16-18(8-13)27-11-26-16/h2-5,8-10H,6-7,11H2,1H3,(H,22,24,25)/b19-10+.
What are the key properties of (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 407.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135514439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).