4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C20H21N3O3S — CID 75361450

IUPAC4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H21N3O3S/c1-20(2)10-14-17(15(24)11-20)27-19(22-14)23-16(25)9-6-12-4-7-13(8-5-12)18(26)21-3/h4-9H,10-11H2,1-3H3,(H,21,26)(H,22,23,25)/b9-6+
InChIKeyKLKWYJUMPWMFTQ-RMKNXTFCSA-N
MW383.47 g/mol
LogP3.31
Rot. Bonds4

About 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 75361450) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID75361450
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H21N3O3S/c1-20(2)10-14-17(15(24)11-20)27-19(22-14)23-16(25)9-6-12-4-7-13(8-5-12)18(26)21-3/h4-9H,10-11H2,1-3H3,(H,21,26)(H,22,23,25)/b9-6+
InChIKeyKLKWYJUMPWMFTQ-RMKNXTFCSA-N
XLogP3.31
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.31
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

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1304922
(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1304217
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide
CID 4053420
tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate
CID 55732039
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587211
N-methyl-4-[(E)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]benzamide
CID 134062092
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide
CID 60510906
(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 92660282
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 154737728
4-[butyl(ethyl)sulfamoyl]-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)benzamide
CID 3357772
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7266998
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
CID 60511620

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 75361450) is 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is KLKWYJUMPWMFTQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-20(2)10-14-17(15(24)11-20)27-19(22-14)23-16(25)9-6-12-4-7-13(8-5-12)18(26)21-3/h4-9H,10-11H2,1-3H3,(H,21,26)(H,22,23,25)/b9-6+.
What are the key properties of 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 383.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 75361450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).