N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C11H12N2O3S2 — CID 99811803

IUPACN-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[S@](=O)CCNC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C11H12N2O3S2/c1-18(15)5-4-12-10(14)7-2-3-8-9(6-7)16-11(17)13-8/h2-3,6H,4-5H2,1H3,(H,12,14)(H,13,17)/t18-/m0/s1
InChIKeyUIGJMDYIFYRMJI-SFHVURJKSA-N
MW284.36 g/mol
LogP1.60
Rot. Bonds4

About N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99811803) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99811803
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC NameN-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[S@](=O)CCNC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C11H12N2O3S2/c1-18(15)5-4-12-10(14)7-2-3-8-9(6-7)16-11(17)13-8/h2-3,6H,4-5H2,1H3,(H,12,14)(H,13,17)/t18-/m0/s1
InChIKeyUIGJMDYIFYRMJI-SFHVURJKSA-N
XLogP1.60
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95928348
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559272
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99564743
N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498
N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99814312
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 96568977
N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95908892
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
N-[(4-ethylsulfanyloxan-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95932881
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701

Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99811803) is N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is C[S@](=O)CCNC(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is UIGJMDYIFYRMJI-SFHVURJKSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-18(15)5-4-12-10(14)7-2-3-8-9(6-7)16-11(17)13-8/h2-3,6H,4-5H2,1H3,(H,12,14)(H,13,17)/t18-/m0/s1.
What are the key properties of N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99811803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).