(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide

C18H15BrN2OS2 — CID 99804528

IUPAC(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
SMILESCc1ncsc1CNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C18H15BrN2OS2/c1-12-17(23-11-21-12)10-20-18(22)9-7-15-6-8-16(24-15)13-2-4-14(19)5-3-13/h2-9,11H,10H2,1H3,(H,20,22)/b9-7+
InChIKeyAXZGNPKRUYWGCO-VQHVLOKHSA-N
MW419.37 g/mol
LogP5.27
Rot. Bonds5

About (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide

(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide (PubChem CID 99804528) has the molecular formula C18H15BrN2OS2 and a molecular weight of 419.37 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
PubChem CID99804528
Molecular FormulaC18H15BrN2OS2
Molecular Weight419.37 g/mol
Exact Mass417.98
IUPAC Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
SMILESCc1ncsc1CNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C18H15BrN2OS2/c1-12-17(23-11-21-12)10-20-18(22)9-7-15-6-8-16(24-15)13-2-4-14(19)5-3-13/h2-9,11H,10H2,1H3,(H,20,22)/b9-7+
InChIKeyAXZGNPKRUYWGCO-VQHVLOKHSA-N
XLogP5.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78847155
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63681267
4-bromo-2-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 63283747
N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide
CID 72692271
6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2-carboxamide
CID 103875321
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
4-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 110718390
4-bromo-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxamide
CID 55171880
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 42938969
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
CID 36804855

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide (CID 99804528) is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide is Cc1ncsc1CNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
The InChIKey is AXZGNPKRUYWGCO-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15BrN2OS2/c1-12-17(23-11-21-12)10-20-18(22)9-7-15-6-8-16(24-15)13-2-4-14(19)5-3-13/h2-9,11H,10H2,1H3,(H,20,22)/b9-7+.
What are the key properties of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide has a molecular weight of 419.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 99804528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).