(5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one

C27H22N4OS3 — CID 6181070

IUPAC(5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/S/C(=N\c3ccc4sc(C)nc4c3)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C27H22N4OS3/c1-3-30-21-11-7-8-12-23(21)34-26(30)24-25(32)31(16-18-9-5-4-6-10-18)27(35-24)29-19-13-14-22-20(15-19)28-17(2)33-22/h4-15H,3,16H2,1-2H3/b26-24-,29-27-
InChIKeyIZQRYOVXHIFBSG-NPGLLJSBSA-N
MW514.70 g/mol
LogP7.17
Rot. Bonds4

About (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 6181070) has the molecular formula C27H22N4OS3 and a molecular weight of 514.70 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
PubChem CID6181070
Molecular FormulaC27H22N4OS3
Molecular Weight514.70 g/mol
Exact Mass514.10
IUPAC Name(5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/S/C(=N\c3ccc4sc(C)nc4c3)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C27H22N4OS3/c1-3-30-21-11-7-8-12-23(21)34-26(30)24-25(32)31(16-18-9-5-4-6-10-18)27(35-24)29-19-13-14-22-20(15-19)28-17(2)33-22/h4-15H,3,16H2,1-2H3/b26-24-,29-27-
InChIKeyIZQRYOVXHIFBSG-NPGLLJSBSA-N
XLogP7.17
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 57.17
H-Bond Donors ≤ 50
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 (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one (CID 6181070) is (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one is CCN1/C(=C2/S/C(=N\c3ccc4sc(C)nc4c3)N(Cc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
The InChIKey is IZQRYOVXHIFBSG-NPGLLJSBSA-N. The full InChI is InChI=1S/C27H22N4OS3/c1-3-30-21-11-7-8-12-23(21)34-26(30)24-25(32)31(16-18-9-5-4-6-10-18)27(35-24)29-19-13-14-22-20(15-19)28-17(2)33-22/h4-15H,3,16H2,1-2H3/b26-24-,29-27-.
What are the key properties of (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 514.70 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6181070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).