(2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C27H19ClN2O3S2 — CID 2424040

IUPAC(2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=c2\s/c(=C\c3nc4ccccc4s3)n(CC(=O)c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C27H19ClN2O3S2/c1-33-20-12-6-17(7-13-20)14-24-27(32)30(16-22(31)18-8-10-19(28)11-9-18)26(35-24)15-25-29-21-4-2-3-5-23(21)34-25/h2-15H,16H2,1H3/b24-14-,26-15-
InChIKeyQIGOLKPABQZFPC-OSXOGFOGSA-N
MW519.05 g/mol
LogP4.72
Rot. Bonds6

About (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2424040) has the molecular formula C27H19ClN2O3S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID2424040
Molecular FormulaC27H19ClN2O3S2
Molecular Weight519.05 g/mol
Exact Mass518.05
IUPAC Name(2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=c2\s/c(=C\c3nc4ccccc4s3)n(CC(=O)c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C27H19ClN2O3S2/c1-33-20-12-6-17(7-13-20)14-24-27(32)30(16-22(31)18-8-10-19(28)11-9-18)26(35-24)15-25-29-21-4-2-3-5-23(21)34-25/h2-15H,16H2,1H3/b24-14-,26-15-
InChIKeyQIGOLKPABQZFPC-OSXOGFOGSA-N
XLogP4.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

ethyl (2Z)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 2530329
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2449468
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2465949
(2E)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 2363318
ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2402111
(2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6236390
ethyl (2Z)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 8814841
(5Z)-2-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1335038
(2Z,5E)-3-[(3-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 92935996
N-[(2R)-butan-2-yl]-2-[(2Z,5Z)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 92948486
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
CID 616020
methyl (2Z,5S)-2-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248965

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2424040) is (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=c2\s/c(=C\c3nc4ccccc4s3)n(CC(=O)c3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QIGOLKPABQZFPC-OSXOGFOGSA-N. The full InChI is InChI=1S/C27H19ClN2O3S2/c1-33-20-12-6-17(7-13-20)14-24-27(32)30(16-22(31)18-8-10-19(28)11-9-18)26(35-24)15-25-29-21-4-2-3-5-23(21)34-25/h2-15H,16H2,1H3/b24-14-,26-15-.
What are the key properties of (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 519.05 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2424040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).