(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C18H17N3O4S — CID 1304217

IUPAC(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc2C1
InChIInChI=1S/C18H17N3O4S/c1-18(2)9-13-16(14(22)10-18)26-17(19-13)20-15(23)7-6-11-4-3-5-12(8-11)21(24)25/h3-8H,9-10H2,1-2H3,(H,19,20,23)/b7-6+
InChIKeyXNFYMMQYSRAFCF-VOTSOKGWSA-N
MW371.42 g/mol
LogP3.86
Rot. Bonds4

About (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 1304217) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID1304217
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc2C1
InChIInChI=1S/C18H17N3O4S/c1-18(2)9-13-16(14(22)10-18)26-17(19-13)20-15(23)7-6-11-4-3-5-12(8-11)21(24)25/h3-8H,9-10H2,1-2H3,(H,19,20,23)/b7-6+
InChIKeyXNFYMMQYSRAFCF-VOTSOKGWSA-N
XLogP3.86
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide
CID 4053420
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6156088
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3974588
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3702145
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 1304217) is (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is CC1(C)CC(=O)c2sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc2C1.
What is the InChIKey of (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is XNFYMMQYSRAFCF-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-18(2)9-13-16(14(22)10-18)26-17(19-13)20-15(23)7-6-11-4-3-5-12(8-11)21(24)25/h3-8H,9-10H2,1-2H3,(H,19,20,23)/b7-6+.
What are the key properties of (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 371.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1304217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).