(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C22H19N3O4S3 — CID 16590499

IUPAC(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cs1
InChIInChI=1S/C22H19N3O4S3/c1-14-23-16(13-30-14)12-29-19-6-4-3-5-15(19)7-10-21(26)25-22-24-18-9-8-17(32(2,27)28)11-20(18)31-22/h3-11,13H,12H2,1-2H3,(H,24,25,26)/b10-7+
InChIKeyUKWDUAZMLPVOKO-JXMROGBWSA-N
MW485.61 g/mol
LogP4.70
Rot. Bonds7

About (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 16590499) has the molecular formula C22H19N3O4S3 and a molecular weight of 485.61 g/mol. Its IUPAC name is (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID16590499
Molecular FormulaC22H19N3O4S3
Molecular Weight485.61 g/mol
Exact Mass485.05
IUPAC Name(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cs1
InChIInChI=1S/C22H19N3O4S3/c1-14-23-16(13-30-14)12-29-19-6-4-3-5-15(19)7-10-21(26)25-22-24-18-9-8-17(32(2,27)28)11-20(18)31-22/h3-11,13H,12H2,1-2H3,(H,24,25,26)/b10-7+
InChIKeyUKWDUAZMLPVOKO-JXMROGBWSA-N
XLogP4.70
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55514740
(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43039021
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 16598565
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591668
(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(E)-N-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 1220189
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-quinolin-5-ylprop-2-enamide
CID 24594556
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 24612144
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-[2-(2-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 26053619

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 16590499) is (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cs1.
What is the InChIKey of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is UKWDUAZMLPVOKO-JXMROGBWSA-N. The full InChI is InChI=1S/C22H19N3O4S3/c1-14-23-16(13-30-14)12-29-19-6-4-3-5-15(19)7-10-21(26)25-22-24-18-9-8-17(32(2,27)28)11-20(18)31-22/h3-11,13H,12H2,1-2H3,(H,24,25,26)/b10-7+.
What are the key properties of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 485.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 16590499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).