ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H19N3O3S2 — CID 4038386

IUPACethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(=C3Sc4ccccc4N3C)C(=O)N2C)cc1
InChIInChI=1S/C21H19N3O3S2/c1-4-27-20(26)13-9-11-14(12-10-13)22-21-24(3)18(25)17(29-21)19-23(2)15-7-5-6-8-16(15)28-19/h5-12H,4H2,1-3H3/b19-17?,22-21-
InChIKeyDIVVNVUSUSPKBR-FQFRJNKJSA-N
MW425.54 g/mol
LogP4.47
Rot. Bonds3

About ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4038386) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID4038386
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Nameethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(=C3Sc4ccccc4N3C)C(=O)N2C)cc1
InChIInChI=1S/C21H19N3O3S2/c1-4-27-20(26)13-9-11-14(12-10-13)22-21-24(3)18(25)17(29-21)19-23(2)15-7-5-6-8-16(15)28-19/h5-12H,4H2,1-3H3/b19-17?,22-21-
InChIKeyDIVVNVUSUSPKBR-FQFRJNKJSA-N
XLogP4.47
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
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

ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6105712
4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 87374375
3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3453739
ethyl 4-[(1-methyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23820110
3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3838601
(5E)-3-ethyl-2-(3-hydroxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 99901954
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3744972
2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 3703049
2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3840978
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3846253
ethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208771
ethyl 4-[[3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4766284

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4038386) is ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(=C3Sc4ccccc4N3C)C(=O)N2C)cc1.
What is the InChIKey of ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is DIVVNVUSUSPKBR-FQFRJNKJSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-4-27-20(26)13-9-11-14(12-10-13)22-21-24(3)18(25)17(29-21)19-23(2)15-7-5-6-8-16(15)28-19/h5-12H,4H2,1-3H3/b19-17?,22-21-.
What are the key properties of ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 425.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4038386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).