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

C16H18ClN3O2S — CID 55908719

IUPAC(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)14-19-20-15(23-14)18-13(21)8-5-10-9-11(17)6-7-12(10)22-4/h5-9H,1-4H3,(H,18,20,21)/b8-5+
InChIKeyXJCGIYCFFKGGDG-VMPITWQZSA-N
MW351.86 g/mol
LogP4.15
Rot. Bonds4

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

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 55908719) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
PubChem CID55908719
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)14-19-20-15(23-14)18-13(21)8-5-10-9-11(17)6-7-12(10)22-4/h5-9H,1-4H3,(H,18,20,21)/b8-5+
InChIKeyXJCGIYCFFKGGDG-VMPITWQZSA-N
XLogP4.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.15
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)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47300635
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361581
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 52706867
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 103598210
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide (CID 55908719) is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The InChIKey is XJCGIYCFFKGGDG-VMPITWQZSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-16(2,3)14-19-20-15(23-14)18-13(21)8-5-10-9-11(17)6-7-12(10)22-4/h5-9H,1-4H3,(H,18,20,21)/b8-5+.
What are the key properties of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 351.86 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55908719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).