3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione

C18H13NO3S — CID 76675199

IUPAC3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione
SMILESCCN1C(=C2C(=O)Oc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C18H13NO3S/c1-2-19-12-8-4-6-10-14(12)23-17(19)15-16(20)11-7-3-5-9-13(11)22-18(15)21/h3-10H,2H2,1H3
InChIKeyTWSDAZIQPGAJRF-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.63
Rot. Bonds1

About 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione

3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione (PubChem CID 76675199) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione.

Molecular Properties

Compound Name3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione
PubChem CID76675199
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione
SMILESCCN1C(=C2C(=O)Oc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C18H13NO3S/c1-2-19-12-8-4-6-10-14(12)23-17(19)15-16(20)11-7-3-5-9-13(11)22-18(15)21/h3-10H,2H2,1H3
InChIKeyTWSDAZIQPGAJRF-UHFFFAOYSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 73187613
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine
CID 145060015
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
(5Z)-3-ethyl-1-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 22887445
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868
(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
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4649201

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione?
The IUPAC name of 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione (CID 76675199) is 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione.
What is the SMILES notation for 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione?
The canonical SMILES for 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione is CCN1C(=C2C(=O)Oc3ccccc3C2=O)Sc2ccccc21.
What is the InChIKey of 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione?
The InChIKey is TWSDAZIQPGAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c1-2-19-12-8-4-6-10-14(12)23-17(19)15-16(20)11-7-3-5-9-13(11)22-18(15)21/h3-10H,2H2,1H3.
What are the key properties of 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione?
3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione has a molecular weight of 323.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione is sourced from PubChem (CID 76675199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).