methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate

C28H23N5O3S2 — CID 72639877

IUPACmethyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate
SMILESCOC(=O)CNc1ccc(C#N)cc1/N=C1\SC(=C2Sc3ccccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H23N5O3S2/c1-32-22-10-6-7-11-23(22)37-27(32)25-26(35)33(17-18-8-4-3-5-9-18)28(38-25)31-21-14-19(15-29)12-13-20(21)30-16-24(34)36-2/h3-14,30H,16-17H2,1-2H3/b27-25?,31-28-
InChIKeyHUAIIKDNMSKDNO-OHGSDQIRSA-N
MW541.66 g/mol
LogP5.32
Rot. Bonds6

About methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate

methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate (PubChem CID 72639877) has the molecular formula C28H23N5O3S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate
PubChem CID72639877
Molecular FormulaC28H23N5O3S2
Molecular Weight541.66 g/mol
Exact Mass541.12
IUPAC Namemethyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate
SMILESCOC(=O)CNc1ccc(C#N)cc1/N=C1\SC(=C2Sc3ccccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H23N5O3S2/c1-32-22-10-6-7-11-23(22)37-27(32)25-26(35)33(17-18-8-4-3-5-9-18)28(38-25)31-21-14-19(15-29)12-13-20(21)30-16-24(34)36-2/h3-14,30H,16-17H2,1-2H3/b27-25?,31-28-
InChIKeyHUAIIKDNMSKDNO-OHGSDQIRSA-N
XLogP5.32
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate?
The IUPAC name of methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate (CID 72639877) is methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate.
What is the SMILES notation for methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate?
The canonical SMILES for methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate is COC(=O)CNc1ccc(C#N)cc1/N=C1\SC(=C2Sc3ccccc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate?
The InChIKey is HUAIIKDNMSKDNO-OHGSDQIRSA-N. The full InChI is InChI=1S/C28H23N5O3S2/c1-32-22-10-6-7-11-23(22)37-27(32)25-26(35)33(17-18-8-4-3-5-9-18)28(38-25)31-21-14-19(15-29)12-13-20(21)30-16-24(34)36-2/h3-14,30H,16-17H2,1-2H3/b27-25?,31-28-.
What are the key properties of methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate?
methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate has a molecular weight of 541.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetate is sourced from PubChem (CID 72639877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).