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

C15H13N3O3S2 — CID 75363403

IUPAC(E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2)cs1
InChIInChI=1S/C15H13N3O3S2/c1-11-17-14(9-22-11)6-7-15(19)18-23(20,21)10-13-4-2-12(8-16)3-5-13/h2-7,9H,10H2,1H3,(H,18,19)/b7-6+
InChIKeyMAKXHDFIHUCYPZ-VOTSOKGWSA-N
MW347.42 g/mol
LogP1.98
Rot. Bonds5

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

(E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 75363403) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID75363403
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name(E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2)cs1
InChIInChI=1S/C15H13N3O3S2/c1-11-17-14(9-22-11)6-7-15(19)18-23(20,21)10-13-4-2-12(8-16)3-5-13/h2-7,9H,10H2,1H3,(H,18,19)/b7-6+
InChIKeyMAKXHDFIHUCYPZ-VOTSOKGWSA-N
XLogP1.98
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 75363403) is (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2)cs1.
What is the InChIKey of (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is MAKXHDFIHUCYPZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-11-17-14(9-22-11)6-7-15(19)18-23(20,21)10-13-4-2-12(8-16)3-5-13/h2-7,9H,10H2,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75363403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).