4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

C26H26N6OS2 — CID 58714597

IUPAC4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H26N6OS2/c1-3-29-19-11-10-17(14-27)13-20(19)30-26-32(16-18-7-6-12-28-15-18)24(33)23(35-26)25-31(2)21-8-4-5-9-22(21)34-25/h6-7,10-13,15,29H,3-5,8-9,16H2,1-2H3/b25-23-,30-26-
InChIKeyQNOOWAKQQUXKMH-VZUCUVEASA-N
MW502.67 g/mol
LogP5.78
Rot. Bonds5

About 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (PubChem CID 58714597) has the molecular formula C26H26N6OS2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
PubChem CID58714597
Molecular FormulaC26H26N6OS2
Molecular Weight502.67 g/mol
Exact Mass502.16
IUPAC Name4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H26N6OS2/c1-3-29-19-11-10-17(14-27)13-20(19)30-26-32(16-18-7-6-12-28-15-18)24(33)23(35-26)25-31(2)21-8-4-5-9-22(21)34-25/h6-7,10-13,15,29H,3-5,8-9,16H2,1-2H3/b25-23-,30-26-
InChIKeyQNOOWAKQQUXKMH-VZUCUVEASA-N
XLogP5.78
TPSA84.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (CID 58714597) is 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1.
What is the InChIKey of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The InChIKey is QNOOWAKQQUXKMH-VZUCUVEASA-N. The full InChI is InChI=1S/C26H26N6OS2/c1-3-29-19-11-10-17(14-27)13-20(19)30-26-32(16-18-7-6-12-28-15-18)24(33)23(35-26)25-31(2)21-8-4-5-9-22(21)34-25/h6-7,10-13,15,29H,3-5,8-9,16H2,1-2H3/b25-23-,30-26-.
What are the key properties of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 502.67 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 58714597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).