N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C12H10N2O4S — CID 99717205

IUPACN-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc2[nH]c(=S)oc2c1)C1=COCCO1
InChIInChI=1S/C12H10N2O4S/c15-11(10-6-16-3-4-17-10)13-7-1-2-8-9(5-7)18-12(19)14-8/h1-2,5-6H,3-4H2,(H,13,15)(H,14,19)
InChIKeyDYCBOGNHMHYEFE-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.32
Rot. Bonds2

About N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 99717205) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID99717205
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC NameN-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc2[nH]c(=S)oc2c1)C1=COCCO1
InChIInChI=1S/C12H10N2O4S/c15-11(10-6-16-3-4-17-10)13-7-1-2-8-9(5-7)18-12(19)14-8/h1-2,5-6H,3-4H2,(H,13,15)(H,14,19)
InChIKeyDYCBOGNHMHYEFE-UHFFFAOYSA-N
XLogP2.32
TPSA76.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 26086552
4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide
CID 59742481
5-(methoxymethyl)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)furan-2-carboxamide
CID 99705506
3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
CID 99717112
6-(methylamino)-3H-1,3-benzoxazole-2-thione
CID 59864377
1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
CID 99587343
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 103789893
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 112831204
N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99580914
N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8873718
N-(4-methoxy-3-sulfamoylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 60631239
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 39952143

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 99717205) is N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccc2[nH]c(=S)oc2c1)C1=COCCO1.
What is the InChIKey of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is DYCBOGNHMHYEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-11(10-6-16-3-4-17-10)13-7-1-2-8-9(5-7)18-12(19)14-8/h1-2,5-6H,3-4H2,(H,13,15)(H,14,19).
What are the key properties of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 278.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 99717205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).