(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

C15H15N3O2S2 — CID 16820654

IUPAC(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESNC(=O)CSCc1csc(NC(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C15H15N3O2S2/c16-13(19)10-21-8-12-9-22-15(17-12)18-14(20)7-6-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H2,16,19)(H,17,18,20)/b7-6+
InChIKeyRALZGXHFTWCYEM-VOTSOKGWSA-N
MW333.44 g/mol
LogP2.51
Rot. Bonds7

About (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 16820654) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID16820654
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESNC(=O)CSCc1csc(NC(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C15H15N3O2S2/c16-13(19)10-21-8-12-9-22-15(17-12)18-14(20)7-6-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H2,16,19)(H,17,18,20)/b7-6+
InChIKeyRALZGXHFTWCYEM-VOTSOKGWSA-N
XLogP2.51
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
(E)-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229516
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229719
(E)-N-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 51931192
(E)-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229532
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229665
N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962223
(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 45497621
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 2861258
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170592

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (CID 16820654) is (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is NC(=O)CSCc1csc(NC(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is RALZGXHFTWCYEM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c16-13(19)10-21-8-12-9-22-15(17-12)18-14(20)7-6-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H2,16,19)(H,17,18,20)/b7-6+.
What are the key properties of (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16820654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).