N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C14H16N2O3S2 — CID 96569215

IUPACN-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCC1(O)CCSCC1)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H16N2O3S2/c17-12(15-8-14(18)3-5-21-6-4-14)9-1-2-10-11(7-9)19-13(20)16-10/h1-2,7,18H,3-6,8H2,(H,15,17)(H,16,20)
InChIKeyISSYSBMTQUNODD-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.48
Rot. Bonds3

About N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 96569215) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID96569215
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCC1(O)CCSCC1)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H16N2O3S2/c17-12(15-8-14(18)3-5-21-6-4-14)9-1-2-10-11(7-9)19-13(20)16-10/h1-2,7,18H,3-6,8H2,(H,15,17)(H,16,20)
InChIKeyISSYSBMTQUNODD-UHFFFAOYSA-N
XLogP2.48
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559766
N-[(4-ethylsulfanyloxan-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95932881
N-[(4-hydroxythian-4-yl)methyl]-1H-indole-6-carboxamide
CID 111484943
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019
N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95908892
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
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-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 96569215) is N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is O=C(NCC1(O)CCSCC1)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is ISSYSBMTQUNODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c17-12(15-8-14(18)3-5-21-6-4-14)9-1-2-10-11(7-9)19-13(20)16-10/h1-2,7,18H,3-6,8H2,(H,15,17)(H,16,20).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 324.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 96569215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).