4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile

C23H23N5S2 — CID 21061513

IUPAC4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESC=CCN1C/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(C#N)ccc1NCC
InChIInChI=1S/C23H23N5S2/c1-4-12-28-15-21(22-27(3)19-8-6-7-9-20(19)29-22)30-23(28)26-18-13-16(14-24)10-11-17(18)25-5-2/h4,6-11,13,25H,1,5,12,15H2,2-3H3/b22-21-,26-23-
InChIKeyMGVSXDNBVMCCRN-ZHPQMHRPSA-N
MW433.61 g/mol
LogP5.62
Rot. Bonds5

About 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile

4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile (PubChem CID 21061513) has the molecular formula C23H23N5S2 and a molecular weight of 433.61 g/mol. Its IUPAC name is 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
PubChem CID21061513
Molecular FormulaC23H23N5S2
Molecular Weight433.61 g/mol
Exact Mass433.14
IUPAC Name4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESC=CCN1C/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(C#N)ccc1NCC
InChIInChI=1S/C23H23N5S2/c1-4-12-28-15-21(22-27(3)19-8-6-7-9-20(19)29-22)30-23(28)26-18-13-16(14-24)10-11-17(18)25-5-2/h4,6-11,13,25H,1,5,12,15H2,2-3H3/b22-21-,26-23-
InChIKeyMGVSXDNBVMCCRN-ZHPQMHRPSA-N
XLogP5.62
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile (CID 21061513) is 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile is C=CCN1C/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(C#N)ccc1NCC.
What is the InChIKey of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The InChIKey is MGVSXDNBVMCCRN-ZHPQMHRPSA-N. The full InChI is InChI=1S/C23H23N5S2/c1-4-12-28-15-21(22-27(3)19-8-6-7-9-20(19)29-22)30-23(28)26-18-13-16(14-24)10-11-17(18)25-5-2/h4,6-11,13,25H,1,5,12,15H2,2-3H3/b22-21-,26-23-.
What are the key properties of 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 433.61 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-[[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 21061513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).