N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide

C11H16N4O3S — CID 57285494

IUPACN-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide
SMILESCCC1(C(=O)N=C(N)N)C=CC2N=CS(=O)(=O)C2C1
InChIInChI=1S/C11H16N4O3S/c1-2-11(9(16)15-10(12)13)4-3-7-8(5-11)19(17,18)6-14-7/h3-4,6-8H,2,5H2,1H3,(H4,12,13,15,16)
InChIKeyNRBILKYRZVCSHB-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.66
Rot. Bonds2

About N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide

N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide (PubChem CID 57285494) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide
PubChem CID57285494
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC NameN-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide
SMILESCCC1(C(=O)N=C(N)N)C=CC2N=CS(=O)(=O)C2C1
InChIInChI=1S/C11H16N4O3S/c1-2-11(9(16)15-10(12)13)4-3-7-8(5-11)19(17,18)6-14-7/h3-4,6-8H,2,5H2,1H3,(H4,12,13,15,16)
InChIKeyNRBILKYRZVCSHB-UHFFFAOYSA-N
XLogP-0.66
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 18538093
1-ethylcyclobut-2-ene-1-carboxamide
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CID 54539752
3,3-diethyldithiole carbamate
CID 22728541
N-(diaminomethylidene)-2-methoxyacetamide
CID 55284547
N-(diaminomethylidene)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 11401163
zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate
CID 171040846
5-ethyl-1,4-dihydroimidazole-4,5-dicarboxamide
CID 154498151
(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
CID 59833565
acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid
CID 66886786
N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide
CID 19354963
dialuminum;ethanolate;triacetate
CID 173401507

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide (CID 57285494) is N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide is CCC1(C(=O)N=C(N)N)C=CC2N=CS(=O)(=O)C2C1.
What is the InChIKey of N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide?
The InChIKey is NRBILKYRZVCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-2-11(9(16)15-10(12)13)4-3-7-8(5-11)19(17,18)6-14-7/h3-4,6-8H,2,5H2,1H3,(H4,12,13,15,16).
What are the key properties of N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide?
N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide has a molecular weight of 284.34 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-6-ethyl-1,1-dioxo-7,7a-dihydro-3aH-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 57285494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).