N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C16H12N2O4S — CID 99714193

IUPACN-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCN(C(=O)c1ccc2[nH]c(=S)oc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O4S/c1-18(10-3-5-12-14(7-10)21-8-20-12)15(19)9-2-4-11-13(6-9)22-16(23)17-11/h2-7H,8H2,1H3,(H,17,23)
InChIKeyDEKDYVYPXNBNOC-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.50
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99714193) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99714193
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCN(C(=O)c1ccc2[nH]c(=S)oc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O4S/c1-18(10-3-5-12-14(7-10)21-8-20-12)15(19)9-2-4-11-13(6-9)22-16(23)17-11/h2-7H,8H2,1H3,(H,17,23)
InChIKeyDEKDYVYPXNBNOC-UHFFFAOYSA-N
XLogP3.50
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 110752701
N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 110866873
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 57122291
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96568436
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99714193) is N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CN(C(=O)c1ccc2[nH]c(=S)oc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is DEKDYVYPXNBNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-18(10-3-5-12-14(7-10)21-8-20-12)15(19)9-2-4-11-13(6-9)22-16(23)17-11/h2-7H,8H2,1H3,(H,17,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99714193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).