4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one

C25H22N2O2S — CID 59863378

IUPAC4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
SMILESCC(C1=C(O)C(=C(C)c2nc3ccccc3s2)C1=O)=C1Nc2ccccc2C1(C)C
InChIInChI=1S/C25H22N2O2S/c1-13(23-25(3,4)15-9-5-6-10-16(15)26-23)19-21(28)20(22(19)29)14(2)24-27-17-11-7-8-12-18(17)30-24/h5-12,26,28H,1-4H3
InChIKeySWQOEUSMOHLNQV-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.14
Rot. Bonds2

About 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one

4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 59863378) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID59863378
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
SMILESCC(C1=C(O)C(=C(C)c2nc3ccccc3s2)C1=O)=C1Nc2ccccc2C1(C)C
InChIInChI=1S/C25H22N2O2S/c1-13(23-25(3,4)15-9-5-6-10-16(15)26-23)19-21(28)20(22(19)29)14(2)24-27-17-11-7-8-12-18(17)30-24/h5-12,26,28H,1-4H3
InChIKeySWQOEUSMOHLNQV-UHFFFAOYSA-N
XLogP6.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 161435556
3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one
CID 59863366
1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
CID 126704371
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-(2-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 2702495
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (CID 59863378) is 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is CC(C1=C(O)C(=C(C)c2nc3ccccc3s2)C1=O)=C1Nc2ccccc2C1(C)C.
What is the InChIKey of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is SWQOEUSMOHLNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-13(23-25(3,4)15-9-5-6-10-16(15)26-23)19-21(28)20(22(19)29)14(2)24-27-17-11-7-8-12-18(17)30-24/h5-12,26,28H,1-4H3.
What are the key properties of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?
4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 414.53 g/mol, XLogP of 6.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 59863378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).