2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol

C20H18ClNO2S — CID 56617930

IUPAC2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol
SMILESCCN1C(=CC2=CC(C)=C3CC=C(O)C=C3O2)Sc2ccc(Cl)cc21
InChIInChI=1S/C20H18ClNO2S/c1-3-22-17-9-13(21)4-7-19(17)25-20(22)11-15-8-12(2)16-6-5-14(23)10-18(16)24-15/h4-5,7-11,23H,3,6H2,1-2H3
InChIKeyMTAGSFHUSZEFGI-UHFFFAOYSA-N
MW371.89 g/mol
LogP6.07
Rot. Bonds2

About 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol

2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol (PubChem CID 56617930) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol.

Molecular Properties

Compound Name2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol
PubChem CID56617930
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC Name2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol
SMILESCCN1C(=CC2=CC(C)=C3CC=C(O)C=C3O2)Sc2ccc(Cl)cc21
InChIInChI=1S/C20H18ClNO2S/c1-3-22-17-9-13(21)4-7-19(17)25-20(22)11-15-8-12(2)16-6-5-14(23)10-18(16)24-15/h4-5,7-11,23H,3,6H2,1-2H3
InChIKeyMTAGSFHUSZEFGI-UHFFFAOYSA-N
XLogP6.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4286784
N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
CID 59958014
[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid
CID 59960582
5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 57358220
5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 3094766
4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 154396187
4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
CID 59043333
5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole
CID 71017195
(4E)-3-benzyl-4-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1,2-oxazol-5-one
CID 16762402
(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
CID 136577486
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546
1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine
CID 19029744

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol?
The IUPAC name of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol (CID 56617930) is 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol.
What is the SMILES notation for 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol?
The canonical SMILES for 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol is CCN1C(=CC2=CC(C)=C3CC=C(O)C=C3O2)Sc2ccc(Cl)cc21.
What is the InChIKey of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol?
The InChIKey is MTAGSFHUSZEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S/c1-3-22-17-9-13(21)4-7-19(17)25-20(22)11-15-8-12(2)16-6-5-14(23)10-18(16)24-15/h4-5,7-11,23H,3,6H2,1-2H3.
What are the key properties of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol?
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol has a molecular weight of 371.89 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-methyl-5H-chromen-7-ol is sourced from PubChem (CID 56617930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).