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

C16H14N2O3S2 — CID 95928348

IUPACN-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[S@](=O)Cc1cccc(NC(=O)c2ccc3[nH]c(=S)oc3c2)c1
InChIInChI=1S/C16H14N2O3S2/c1-23(20)9-10-3-2-4-12(7-10)17-15(19)11-5-6-13-14(8-11)21-16(22)18-13/h2-8H,9H2,1H3,(H,17,19)(H,18,22)/t23-/m0/s1
InChIKeyAGOXAMCYYPSRHX-QHCPKHFHSA-N
MW346.43 g/mol
LogP3.62
Rot. Bonds4

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

N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 95928348) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID95928348
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC NameN-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[S@](=O)Cc1cccc(NC(=O)c2ccc3[nH]c(=S)oc3c2)c1
InChIInChI=1S/C16H14N2O3S2/c1-23(20)9-10-3-2-4-12(7-10)17-15(19)11-5-6-13-14(8-11)21-16(22)18-13/h2-8H,9H2,1H3,(H,17,19)(H,18,22)/t23-/m0/s1
InChIKeyAGOXAMCYYPSRHX-QHCPKHFHSA-N
XLogP3.62
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.62
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-(methylcarbamoyl)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 18146301
N-[3-(ethylaminomethyl)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 119438044
N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99580914
N-(4-acetylphenyl)-3-(methylsulfinylmethyl)benzamide
CID 134032815
methyl 3-[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]benzoate
CID 110766421
N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 134001886
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95906443
(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 57122291
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
N-(2-hydroxyphenyl)-3-(methylsulfinylmethyl)benzamide
CID 46678639
2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-4H-chromene-3-carboxamide
CID 71866761

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 95928348) is N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is C[S@](=O)Cc1cccc(NC(=O)c2ccc3[nH]c(=S)oc3c2)c1.
What is the InChIKey of N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is AGOXAMCYYPSRHX-QHCPKHFHSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-23(20)9-10-3-2-4-12(7-10)17-15(19)11-5-6-13-14(8-11)21-16(22)18-13/h2-8H,9H2,1H3,(H,17,19)(H,18,22)/t23-/m0/s1.
What are the key properties of N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 95928348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).