(Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

C13H11ClN2O3S — CID 98572725

IUPAC(Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C\c2csnn2)cc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-18-12-6-13(19-2)10(14)5-9(12)11(17)4-3-8-7-20-16-15-8/h3-7H,1-2H3/b4-3-
InChIKeyWGBRDGHDDNQCNU-ARJAWSKDSA-N
MW310.76 g/mol
LogP3.10
Rot. Bonds5

About (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

(Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 98572725) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID98572725
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name(Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C\c2csnn2)cc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-18-12-6-13(19-2)10(14)5-9(12)11(17)4-3-8-7-20-16-15-8/h3-7H,1-2H3/b4-3-
InChIKeyWGBRDGHDDNQCNU-ARJAWSKDSA-N
XLogP3.10
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
CID 76871272
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 97357706
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 98572725) is (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C\c2csnn2)cc1Cl.
What is the InChIKey of (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is WGBRDGHDDNQCNU-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-18-12-6-13(19-2)10(14)5-9(12)11(17)4-3-8-7-20-16-15-8/h3-7H,1-2H3/b4-3-.
What are the key properties of (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
(Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 310.76 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 98572725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).