(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole

C20H18N2S3 — CID 89138526

IUPAC(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C(=C/c2nc3ccccc3s2)SC)Sc2ccccc21
InChIInChI=1S/C20H18N2S3/c1-3-22-16-9-5-7-11-18(16)25-20(22)13-14(23-2)12-19-21-15-8-4-6-10-17(15)24-19/h4-13H,3H2,1-2H3/b14-12-,20-13-
InChIKeyMPEYEAXAGZPLAK-AYSDVWJHSA-N
MW382.58 g/mol
LogP6.47
Rot. Bonds4

About (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole

(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 89138526) has the molecular formula C20H18N2S3 and a molecular weight of 382.58 g/mol. Its IUPAC name is (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
PubChem CID89138526
Molecular FormulaC20H18N2S3
Molecular Weight382.58 g/mol
Exact Mass382.06
IUPAC Name(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C(=C/c2nc3ccccc3s2)SC)Sc2ccccc21
InChIInChI=1S/C20H18N2S3/c1-3-22-16-9-5-7-11-18(16)25-20(22)13-14(23-2)12-19-21-15-8-4-6-10-17(15)24-19/h4-13H,3H2,1-2H3/b14-12-,20-13-
InChIKeyMPEYEAXAGZPLAK-AYSDVWJHSA-N
XLogP6.47
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.58
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
CID 154089216
2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile
CID 76662121
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
CID 703550
2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
CID 177393571
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074
2-(2,2-dibromoethenyl)-1,3-benzothiazole
CID 139773786
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
CID 57017652
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole
CID 58708551
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole (CID 89138526) is (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole is CCN1/C(=C/C(=C/c2nc3ccccc3s2)SC)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is MPEYEAXAGZPLAK-AYSDVWJHSA-N. The full InChI is InChI=1S/C20H18N2S3/c1-3-22-16-9-5-7-11-18(16)25-20(22)13-14(23-2)12-19-21-15-8-4-6-10-17(15)24-19/h4-13H,3H2,1-2H3/b14-12-,20-13-.
What are the key properties of (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole?
(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 382.58 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 89138526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).