(1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one

C20H20ClNO2S — CID 118290650

IUPAC(1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCCN1/C(=C/C(C)=O)Sc2ccc(OC)c(-c3cc(C)ccc3Cl)c21
InChIInChI=1S/C20H20ClNO2S/c1-5-22-18(11-13(3)23)25-17-9-8-16(24-4)19(20(17)22)14-10-12(2)6-7-15(14)21/h6-11H,5H2,1-4H3/b18-11-
InChIKeyJZWXMMPTIJLGRP-WQRHYEAKSA-N
MW373.91 g/mol
LogP5.69
Rot. Bonds4

About (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one

(1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one (PubChem CID 118290650) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one
PubChem CID118290650
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC Name(1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCCN1/C(=C/C(C)=O)Sc2ccc(OC)c(-c3cc(C)ccc3Cl)c21
InChIInChI=1S/C20H20ClNO2S/c1-5-22-18(11-13(3)23)25-17-9-8-16(24-4)19(20(17)22)14-10-12(2)6-7-15(14)21/h6-11H,5H2,1-4H3/b18-11-
InChIKeyJZWXMMPTIJLGRP-WQRHYEAKSA-N
XLogP5.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one with MolForge

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Related Compounds

(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one
CID 163585856
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298
2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
1-[3-[(2-chloro-5-methylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627244
2,5-dichloro-N-(2-methoxy-5-methylphenyl)benzamide
CID 965623
bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
CID 158628534
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-(2-methoxy-5-methylphenyl)prop-2-enoic acid
CID 83953659
1-(5-bromo-2-chlorophenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 114965715
(2-ethylpyrazol-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 114972499
1-[4-chloro-3-(2-methoxy-5-methylphenyl)phenyl]ethanamine
CID 82541808
1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one
CID 4150465
1-chloro-2-methoxy-4-methylbenzene;2-chloro-5-methylphenol
CID 68820017

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one (CID 118290650) is (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one is CCN1/C(=C/C(C)=O)Sc2ccc(OC)c(-c3cc(C)ccc3Cl)c21.
What is the InChIKey of (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one?
The InChIKey is JZWXMMPTIJLGRP-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-5-22-18(11-13(3)23)25-17-9-8-16(24-4)19(20(17)22)14-10-12(2)6-7-15(14)21/h6-11H,5H2,1-4H3/b18-11-.
What are the key properties of (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one?
(1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one has a molecular weight of 373.91 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one is sourced from PubChem (CID 118290650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).