N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine

C14H13N3O3S — CID 4614007

IUPACN-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc(C=NN(C)C2=NS(=O)(=O)c3ccccc32)o1
InChIInChI=1S/C14H13N3O3S/c1-10-7-8-11(20-10)9-15-17(2)14-12-5-3-4-6-13(12)21(18,19)16-14/h3-9H,1-2H3
InChIKeyREZXESHDGCKUPH-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.00
Rot. Bonds2

About N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine

N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 4614007) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID4614007
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc(C=NN(C)C2=NS(=O)(=O)c3ccccc32)o1
InChIInChI=1S/C14H13N3O3S/c1-10-7-8-11(20-10)9-15-17(2)14-12-5-3-4-6-13(12)21(18,19)16-14/h3-9H,1-2H3
InChIKeyREZXESHDGCKUPH-UHFFFAOYSA-N
XLogP2.00
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Furaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)hydrazone
CID 9607640
5-Bromo-2-furaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)hydrazone
CID 9657276
3-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2-benzothiazole 1,1-dioxide
CID 9671313
3-{(2E)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl}-1,2-benzothiazole 1,1-dioxide
CID 9689235
5-Methyl-2-furaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)hydrazone
CID 9679305
N-cyclohexyl-3-[(2E)-1-(1,1-dioxido-1,2-benzisothiazol-3-yl)-2-(2-furylmethylene)hydrazino]propanamide
CID 9689541
CID 4312765
CID 4312765
N-(furan-2-ylmethylideneamino)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 4452115
N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 5028145
CID 5097674
CID 5097674
2-[(2E)-2-[(5-bromofuran-2-yl)methylidene]-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]ethanol
CID 9630180
2-{(2E)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl}ethanol
CID 9645835

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 4614007) is N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1ccc(C=NN(C)C2=NS(=O)(=O)c3ccccc32)o1.
What is the InChIKey of N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is REZXESHDGCKUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-10-7-8-11(20-10)9-15-17(2)14-12-5-3-4-6-13(12)21(18,19)16-14/h3-9H,1-2H3.
What are the key properties of N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 303.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 4614007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).