(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone

C18H18ClNOS2 — CID 24955694

IUPAC(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone
SMILESCCCCN1C(C)=CS/C1=C\C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H18ClNOS2/c1-3-4-9-20-12(2)11-22-16(20)10-14(21)18-17(19)13-7-5-6-8-15(13)23-18/h5-8,10-11H,3-4,9H2,1-2H3/b16-10-
InChIKeyABTRIYBMZAXSPS-YBEGLDIGSA-N
MW363.94 g/mol
LogP6.29
Rot. Bonds5

About (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone

(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone (PubChem CID 24955694) has the molecular formula C18H18ClNOS2 and a molecular weight of 363.94 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone
PubChem CID24955694
Molecular FormulaC18H18ClNOS2
Molecular Weight363.94 g/mol
Exact Mass363.05
IUPAC Name(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone
SMILESCCCCN1C(C)=CS/C1=C\C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H18ClNOS2/c1-3-4-9-20-12(2)11-22-16(20)10-14(21)18-17(19)13-7-5-6-8-15(13)23-18/h5-8,10-11H,3-4,9H2,1-2H3/b16-10-
InChIKeyABTRIYBMZAXSPS-YBEGLDIGSA-N
XLogP6.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.94
LogP ≤ 56.29
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 (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone?
The IUPAC name of (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone (CID 24955694) is (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone is CCCCN1C(C)=CS/C1=C\C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone?
The InChIKey is ABTRIYBMZAXSPS-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H18ClNOS2/c1-3-4-9-20-12(2)11-22-16(20)10-14(21)18-17(19)13-7-5-6-8-15(13)23-18/h5-8,10-11H,3-4,9H2,1-2H3/b16-10-.
What are the key properties of (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone?
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone has a molecular weight of 363.94 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 24955694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).