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

C16H13N3OS2 — CID 41191672

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2ccc(-c3nccs3)cc2)cs1
InChIInChI=1S/C16H13N3OS2/c1-11-18-14(10-22-11)6-7-15(20)19-13-4-2-12(3-5-13)16-17-8-9-21-16/h2-10H,1H3,(H,19,20)/b7-6+
InChIKeyZHZZSASYTCJAOR-VOTSOKGWSA-N
MW327.43 g/mol
LogP4.23
Rot. Bonds4

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

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 41191672) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
PubChem CID41191672
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2ccc(-c3nccs3)cc2)cs1
InChIInChI=1S/C16H13N3OS2/c1-11-18-14(10-22-11)6-7-15(20)19-13-4-2-12(3-5-13)16-17-8-9-21-16/h2-10H,1H3,(H,19,20)/b7-6+
InChIKeyZHZZSASYTCJAOR-VOTSOKGWSA-N
XLogP4.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.23
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

2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
(E)-3-[4-(methylsulfamoyl)phenyl]-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 34552188
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 86932070
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
(E)-N-(5-methyl-1H-pyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 63819721
2-amino-N-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 62787701
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 16582919

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide (CID 41191672) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2ccc(-c3nccs3)cc2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is ZHZZSASYTCJAOR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13N3OS2/c1-11-18-14(10-22-11)6-7-15(20)19-13-4-2-12(3-5-13)16-17-8-9-21-16/h2-10H,1H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 327.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 41191672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).