2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C28H30N4O2S2 — CID 72639863

IUPAC2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(C(C)=O)cc1/N=C1\SC(=C2SC3=C(CCCC3)N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H30N4O2S2/c1-4-29-21-15-14-20(18(2)33)16-22(21)30-28-32(17-19-10-6-5-7-11-19)26(34)25(36-28)27-31(3)23-12-8-9-13-24(23)35-27/h5-7,10-11,14-16,29H,4,8-9,12-13,17H2,1-3H3/b27-25?,30-28-
InChIKeyZLEFMXIPJXHFFO-ATYUZXEASA-N
MW518.71 g/mol
LogP6.72
Rot. Bonds6

About 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 72639863) has the molecular formula C28H30N4O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID72639863
Molecular FormulaC28H30N4O2S2
Molecular Weight518.71 g/mol
Exact Mass518.18
IUPAC Name2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(C(C)=O)cc1/N=C1\SC(=C2SC3=C(CCCC3)N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H30N4O2S2/c1-4-29-21-15-14-20(18(2)33)16-22(21)30-28-32(17-19-10-6-5-7-11-19)26(34)25(36-28)27-31(3)23-12-8-9-13-24(23)35-27/h5-7,10-11,14-16,29H,4,8-9,12-13,17H2,1-3H3/b27-25?,30-28-
InChIKeyZLEFMXIPJXHFFO-ATYUZXEASA-N
XLogP6.72
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 72639863) is 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCNc1ccc(C(C)=O)cc1/N=C1\SC(=C2SC3=C(CCCC3)N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is ZLEFMXIPJXHFFO-ATYUZXEASA-N. The full InChI is InChI=1S/C28H30N4O2S2/c1-4-29-21-15-14-20(18(2)33)16-22(21)30-28-32(17-19-10-6-5-7-11-19)26(34)25(36-28)27-31(3)23-12-8-9-13-24(23)35-27/h5-7,10-11,14-16,29H,4,8-9,12-13,17H2,1-3H3/b27-25?,30-28-.
What are the key properties of 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 518.71 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-2-(ethylamino)phenyl]imino-3-benzyl-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 72639863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).