(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C22H21N3O2S2 — CID 3098321

IUPAC(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O2S2/c1-4-14-25-20(26)19(21-24(5-2)17-8-6-7-9-18(17)28-21)29-22(25)23-15-10-12-16(27-3)13-11-15/h4,6-13H,1,5,14H2,2-3H3/b21-19-,23-22-
InChIKeyAOTCBWPEVLCLLV-BEIQUOEZSA-N
MW423.56 g/mol
LogP5.25
Rot. Bonds5

About (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3098321) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3098321
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O2S2/c1-4-14-25-20(26)19(21-24(5-2)17-8-6-7-9-18(17)28-21)29-22(25)23-15-10-12-16(27-3)13-11-15/h4,6-13H,1,5,14H2,2-3H3/b21-19-,23-22-
InChIKeyAOTCBWPEVLCLLV-BEIQUOEZSA-N
XLogP5.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3098321) is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is AOTCBWPEVLCLLV-BEIQUOEZSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-4-14-25-20(26)19(21-24(5-2)17-8-6-7-9-18(17)28-21)29-22(25)23-15-10-12-16(27-3)13-11-15/h4,6-13H,1,5,14H2,2-3H3/b21-19-,23-22-.
What are the key properties of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 423.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3098321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).