(2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride

C24H23Cl2N5O2S3 — CID 135423772

IUPAC(2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
InChIInChI=1S/C24H23ClN5O2S3.ClH/c1-5-29-20(31)18(16-9-7-8-12-27(16)3)34-22(29)19-21(32)30(6-2)24(35-19)26-23-28(4)15-11-10-14(25)13-17(15)33-23;/h7-13H,5-6H2,1-4H3;1H/q+1;/p-1/b18-16-,22-19-;
InChIKeyBDCCHRHIMVPJCC-BSUWSWEWSA-M
MW580.59 g/mol
LogP0.14
Rot. Bonds3

About (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride

(2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 135423772) has the molecular formula C24H23Cl2N5O2S3 and a molecular weight of 580.59 g/mol. Its IUPAC name is (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name(2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride
PubChem CID135423772
Molecular FormulaC24H23Cl2N5O2S3
Molecular Weight580.59 g/mol
Exact Mass579.04
IUPAC Name(2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
InChIInChI=1S/C24H23ClN5O2S3.ClH/c1-5-29-20(31)18(16-9-7-8-12-27(16)3)34-22(29)19-21(32)30(6-2)24(35-19)26-23-28(4)15-11-10-14(25)13-17(15)33-23;/h7-13H,5-6H2,1-4H3;1H/q+1;/p-1/b18-16-,22-19-;
InChIKeyBDCCHRHIMVPJCC-BSUWSWEWSA-M
XLogP0.14
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride?
The IUPAC name of (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride (CID 135423772) is (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride?
The canonical SMILES for (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride is CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-].
What is the InChIKey of (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride?
The InChIKey is BDCCHRHIMVPJCC-BSUWSWEWSA-M. The full InChI is InChI=1S/C24H23ClN5O2S3.ClH/c1-5-29-20(31)18(16-9-7-8-12-27(16)3)34-22(29)19-21(32)30(6-2)24(35-19)26-23-28(4)15-11-10-14(25)13-17(15)33-23;/h7-13H,5-6H2,1-4H3;1H/q+1;/p-1/b18-16-,22-19-;.
What are the key properties of (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride?
(2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 580.59 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135423772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).