3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile

C30H26N6OS2 — CID 20626630

IUPAC3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NCCCC#N)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H26N6OS2/c1-20-10-11-22(18-32)16-24(20)34-30-36(19-21-8-4-3-5-9-21)28(37)27(39-30)29-35(2)25-13-12-23(17-26(25)38-29)33-15-7-6-14-31/h3-5,8-13,16-17,33H,6-7,15,19H2,1-2H3/b29-27-,34-30-
InChIKeyMUCOXFAOMVZODW-RWICOURTSA-N
MW550.71 g/mol
LogP6.76
Rot. Bonds7

About 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile

3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile (PubChem CID 20626630) has the molecular formula C30H26N6OS2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
PubChem CID20626630
Molecular FormulaC30H26N6OS2
Molecular Weight550.71 g/mol
Exact Mass550.16
IUPAC Name3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NCCCC#N)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H26N6OS2/c1-20-10-11-22(18-32)16-24(20)34-30-36(19-21-8-4-3-5-9-21)28(37)27(39-30)29-35(2)25-13-12-23(17-26(25)38-29)33-15-7-6-14-31/h3-5,8-13,16-17,33H,6-7,15,19H2,1-2H3/b29-27-,34-30-
InChIKeyMUCOXFAOMVZODW-RWICOURTSA-N
XLogP6.76
TPSA95.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile (CID 20626630) is 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NCCCC#N)ccc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
The InChIKey is MUCOXFAOMVZODW-RWICOURTSA-N. The full InChI is InChI=1S/C30H26N6OS2/c1-20-10-11-22(18-32)16-24(20)34-30-36(19-21-8-4-3-5-9-21)28(37)27(39-30)29-35(2)25-13-12-23(17-26(25)38-29)33-15-7-6-14-31/h3-5,8-13,16-17,33H,6-7,15,19H2,1-2H3/b29-27-,34-30-.
What are the key properties of 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?
3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile has a molecular weight of 550.71 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile is sourced from PubChem (CID 20626630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).