(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone

C16H17ClN2O2S — CID 69188939

IUPAC(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)/C=C1\SC=NN1CC1CCC1
InChIInChI=1S/C16H17ClN2O2S/c1-21-15-6-5-12(17)7-13(15)14(20)8-16-19(18-10-22-16)9-11-3-2-4-11/h5-8,10-11H,2-4,9H2,1H3/b16-8-
InChIKeyYFEUNAWMQMIHKI-PXNMLYILSA-N
MW336.84 g/mol
LogP4.16
Rot. Bonds5

About (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone

(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone (PubChem CID 69188939) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone.

Molecular Properties

Compound Name(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone
PubChem CID69188939
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)/C=C1\SC=NN1CC1CCC1
InChIInChI=1S/C16H17ClN2O2S/c1-21-15-6-5-12(17)7-13(15)14(20)8-16-19(18-10-22-16)9-11-3-2-4-11/h5-8,10-11H,2-4,9H2,1H3/b16-8-
InChIKeyYFEUNAWMQMIHKI-PXNMLYILSA-N
XLogP4.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone
CID 69322304
2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69188299
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
(5-chloro-2-methoxyphenyl)-(2-methylcyclopentyl)methanone
CID 107176707
N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
N-[(2-bromocyclopentyl)methyl]-5-chloro-2-methoxybenzamide
CID 113275434
3-(5-chloro-2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551811
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone?
The IUPAC name of (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone (CID 69188939) is (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone.
What is the SMILES notation for (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone?
The canonical SMILES for (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone is COc1ccc(Cl)cc1C(=O)/C=C1\SC=NN1CC1CCC1.
What is the InChIKey of (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone?
The InChIKey is YFEUNAWMQMIHKI-PXNMLYILSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-21-15-6-5-12(17)7-13(15)14(20)8-16-19(18-10-22-16)9-11-3-2-4-11/h5-8,10-11H,2-4,9H2,1H3/b16-8-.
What are the key properties of (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone?
(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone has a molecular weight of 336.84 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone is sourced from PubChem (CID 69188939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).