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

C27H21N5O3S2 — CID 72639909

IUPAC2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid
SMILESCN1C(=C2S/C(=N\c3cc(C#N)ccc3NCC(=O)O)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C27H21N5O3S2/c1-31-21-9-5-6-10-22(21)36-26(31)24-25(35)32(16-17-7-3-2-4-8-17)27(37-24)30-20-13-18(14-28)11-12-19(20)29-15-23(33)34/h2-13,29H,15-16H2,1H3,(H,33,34)/b26-24?,30-27-
InChIKeyNUSHAMMTKSDDJO-AXEVQPOUSA-N
MW527.63 g/mol
LogP5.23
Rot. Bonds6

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

2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid (PubChem CID 72639909) has the molecular formula C27H21N5O3S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid
PubChem CID72639909
Molecular FormulaC27H21N5O3S2
Molecular Weight527.63 g/mol
Exact Mass527.11
IUPAC Name2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid
SMILESCN1C(=C2S/C(=N\c3cc(C#N)ccc3NCC(=O)O)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C27H21N5O3S2/c1-31-21-9-5-6-10-22(21)36-26(31)24-25(35)32(16-17-7-3-2-4-8-17)27(37-24)30-20-13-18(14-28)11-12-19(20)29-15-23(33)34/h2-13,29H,15-16H2,1H3,(H,33,34)/b26-24?,30-27-
InChIKeyNUSHAMMTKSDDJO-AXEVQPOUSA-N
XLogP5.23
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid?
The IUPAC name of 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid (CID 72639909) is 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid.
What is the SMILES notation for 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid?
The canonical SMILES for 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid is CN1C(=C2S/C(=N\c3cc(C#N)ccc3NCC(=O)O)N(Cc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid?
The InChIKey is NUSHAMMTKSDDJO-AXEVQPOUSA-N. The full InChI is InChI=1S/C27H21N5O3S2/c1-31-21-9-5-6-10-22(21)36-26(31)24-25(35)32(16-17-7-3-2-4-8-17)27(37-24)30-20-13-18(14-28)11-12-19(20)29-15-23(33)34/h2-13,29H,15-16H2,1H3,(H,33,34)/b26-24?,30-27-.
What are the key properties of 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid?
2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid has a molecular weight of 527.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid is sourced from PubChem (CID 72639909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).