methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C20H14N2O3S2 — CID 135700596

IUPACmethyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=c1\s/c(=C\c2nc3ccccc3s2)[nH]c1=O
InChIInChI=1S/C20H14N2O3S2/c1-25-20(24)13-7-3-2-6-12(13)10-16-19(23)22-18(27-16)11-17-21-14-8-4-5-9-15(14)26-17/h2-11H,1H3,(H,22,23)/b16-10-,18-11-
InChIKeyPLTCMVBAXHFDIO-NHLSHGKWSA-N
MW394.48 g/mol
LogP2.49
Rot. Bonds3

About methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135700596) has the molecular formula C20H14N2O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID135700596
Molecular FormulaC20H14N2O3S2
Molecular Weight394.48 g/mol
Exact Mass394.04
IUPAC Namemethyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=c1\s/c(=C\c2nc3ccccc3s2)[nH]c1=O
InChIInChI=1S/C20H14N2O3S2/c1-25-20(24)13-7-3-2-6-12(13)10-16-19(23)22-18(27-16)11-17-21-14-8-4-5-9-15(14)26-17/h2-11H,1H3,(H,22,23)/b16-10-,18-11-
InChIKeyPLTCMVBAXHFDIO-NHLSHGKWSA-N
XLogP2.49
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2E,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135700552
(2E,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135700568
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
CID 137195283
(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9447818
(2Z,5Z)-5-[(4-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 8832075
methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 78903279
(2E,5R)-2-(1,3-benzothiazol-2-ylmethylidene)-5-methyl-1,3-thiazolidin-4-one
CID 2378313
methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate
CID 5367108
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
CID 11481668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135700596) is methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccccc1/C=c1\s/c(=C\c2nc3ccccc3s2)[nH]c1=O.
What is the InChIKey of methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is PLTCMVBAXHFDIO-NHLSHGKWSA-N. The full InChI is InChI=1S/C20H14N2O3S2/c1-25-20(24)13-7-3-2-6-12(13)10-16-19(23)22-18(27-16)11-17-21-14-8-4-5-9-15(14)26-17/h2-11H,1H3,(H,22,23)/b16-10-,18-11-.
What are the key properties of methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 394.48 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135700596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).