(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one

C20H19NO2S — CID 163585856

IUPAC(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one
SMILESCCc1ccc2c(c1)oc1ccc3c(c12)N(CC)/C(=C/C(C)=O)S3
InChIInChI=1S/C20H19NO2S/c1-4-13-6-7-14-16(11-13)23-15-8-9-17-20(19(14)15)21(5-2)18(24-17)10-12(3)22/h6-11H,4-5H2,1-3H3/b18-10-
InChIKeyGLKDPKOHOWFTMQ-ZDLGFXPLSA-N
MW337.44 g/mol
LogP5.51
Rot. Bonds3

About (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one

(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one (PubChem CID 163585856) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one
PubChem CID163585856
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one
SMILESCCc1ccc2c(c1)oc1ccc3c(c12)N(CC)/C(=C/C(C)=O)S3
InChIInChI=1S/C20H19NO2S/c1-4-13-6-7-14-16(11-13)23-15-8-9-17-20(19(14)15)21(5-2)18(24-17)10-12(3)22/h6-11H,4-5H2,1-3H3/b18-10-
InChIKeyGLKDPKOHOWFTMQ-ZDLGFXPLSA-N
XLogP5.51
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one?
The IUPAC name of (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one (CID 163585856) is (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one.
What is the SMILES notation for (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one?
The canonical SMILES for (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one is CCc1ccc2c(c1)oc1ccc3c(c12)N(CC)/C(=C/C(C)=O)S3.
What is the InChIKey of (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one?
The InChIKey is GLKDPKOHOWFTMQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-4-13-6-7-14-16(11-13)23-15-8-9-17-20(19(14)15)21(5-2)18(24-17)10-12(3)22/h6-11H,4-5H2,1-3H3/b18-10-.
What are the key properties of (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one?
(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one has a molecular weight of 337.44 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one is sourced from PubChem (CID 163585856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).