N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide

C15H15N3O4S — CID 171130572

IUPACN-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCN1c2ccc(NC(=O)C=Cc3ccco3)cc2N(C)S1(=O)=O
InChIInChI=1S/C15H15N3O4S/c1-17-13-7-5-11(10-14(13)18(2)23(17,20)21)16-15(19)8-6-12-4-3-9-22-12/h3-10H,1-2H3,(H,16,19)
InChIKeyYKOCRKFVMJHVJQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.06
Rot. Bonds3

About N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide

N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 171130572) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide
PubChem CID171130572
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCN1c2ccc(NC(=O)C=Cc3ccco3)cc2N(C)S1(=O)=O
InChIInChI=1S/C15H15N3O4S/c1-17-13-7-5-11(10-14(13)18(2)23(17,20)21)16-15(19)8-6-12-4-3-9-22-12/h3-10H,1-2H3,(H,16,19)
InChIKeyYKOCRKFVMJHVJQ-UHFFFAOYSA-N
XLogP2.06
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
(E)-3-(furan-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 66485469
(E)-N-(3-bromophenyl)-3-(furan-2-yl)prop-2-enamide
CID 963809
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
(E)-N-(3-chloro-4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 802779
N-(4-bromo-3-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 77069436
(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103
methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 963838
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid
CID 107208592
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-(furan-2-yl)prop-2-enamide
CID 71960941

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide (CID 171130572) is N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide is CN1c2ccc(NC(=O)C=Cc3ccco3)cc2N(C)S1(=O)=O.
What is the InChIKey of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is YKOCRKFVMJHVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-17-13-7-5-11(10-14(13)18(2)23(17,20)21)16-15(19)8-6-12-4-3-9-22-12/h3-10H,1-2H3,(H,16,19).
What are the key properties of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide?
N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 333.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 171130572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).