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

C15H13N3O3S2 — CID 75363402

IUPAC(E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccccc2C#N)cs1
InChIInChI=1S/C15H13N3O3S2/c1-11-17-14(9-22-11)6-7-15(19)18-23(20,21)10-13-5-3-2-4-12(13)8-16/h2-7,9H,10H2,1H3,(H,18,19)/b7-6+
InChIKeyUXRGWAQYVOBGKZ-VOTSOKGWSA-N
MW347.42 g/mol
LogP1.98
Rot. Bonds5

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

(E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 75363402) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID75363402
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name(E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccccc2C#N)cs1
InChIInChI=1S/C15H13N3O3S2/c1-11-17-14(9-22-11)6-7-15(19)18-23(20,21)10-13-5-3-2-4-12(13)8-16/h2-7,9H,10H2,1H3,(H,18,19)/b7-6+
InChIKeyUXRGWAQYVOBGKZ-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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Related Compounds

(E)-N-[(4-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 75363403
1-(2-cyanophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 61068746
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
CID 79845296
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115877565
(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16600272
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
1-(2-cyanophenyl)-N-(1,3-thiazol-4-ylmethyl)methanesulfonamide
CID 63823577
(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)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 75363402) is (E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccccc2C#N)cs1.
What is the InChIKey of (E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is UXRGWAQYVOBGKZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-11-17-14(9-22-11)6-7-15(19)18-23(20,21)10-13-5-3-2-4-12(13)8-16/h2-7,9H,10H2,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-N-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[(2-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-[(2-cyanophenyl)methylsulfonyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75363402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).