(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C13H12ClN3O2S — CID 47300635

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H12ClN3O2S/c1-8-16-17-13(20-8)15-12(18)6-3-9-7-10(14)4-5-11(9)19-2/h3-7H,1-2H3,(H,15,17,18)/b6-3+
InChIKeyVBGVFXCALIMVBB-ZZXKWVIFSA-N
MW309.78 g/mol
LogP3.16
Rot. Bonds4

About (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 47300635) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID47300635
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H12ClN3O2S/c1-8-16-17-13(20-8)15-12(18)6-3-9-7-10(14)4-5-11(9)19-2/h3-7H,1-2H3,(H,15,17,18)/b6-3+
InChIKeyVBGVFXCALIMVBB-ZZXKWVIFSA-N
XLogP3.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 55908719
(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16604814
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361581
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 47300635) is (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)Nc1nnc(C)s1.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is VBGVFXCALIMVBB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-8-16-17-13(20-8)15-12(18)6-3-9-7-10(14)4-5-11(9)19-2/h3-7H,1-2H3,(H,15,17,18)/b6-3+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 309.78 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 47300635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).