(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C18H15N3O2S — CID 744042

IUPAC(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCOc1cccc(-c2nnc(NC(=O)/C=C/c3ccccc3)s2)c1
InChIInChI=1S/C18H15N3O2S/c1-23-15-9-5-8-14(12-15)17-20-21-18(24-17)19-16(22)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,19,21,22)/b11-10+
InChIKeyOKAYCIKCWBDWRA-ZHACJKMWSA-N
MW337.40 g/mol
LogP3.87
Rot. Bonds5

About (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 744042) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID744042
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCOc1cccc(-c2nnc(NC(=O)/C=C/c3ccccc3)s2)c1
InChIInChI=1S/C18H15N3O2S/c1-23-15-9-5-8-14(12-15)17-20-21-18(24-17)19-16(22)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,19,21,22)/b11-10+
InChIKeyOKAYCIKCWBDWRA-ZHACJKMWSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.87
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-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 744044
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55382707
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 7495405
2-chloro-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 792656
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7414353
(2R)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]propanamide
CID 7288486
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029
3-(3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4800856
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 744042) is (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is COc1cccc(-c2nnc(NC(=O)/C=C/c3ccccc3)s2)c1.
What is the InChIKey of (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is OKAYCIKCWBDWRA-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-23-15-9-5-8-14(12-15)17-20-21-18(24-17)19-16(22)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,19,21,22)/b11-10+.
What are the key properties of (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 337.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 744042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).