N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C15H14N2O4S — CID 96570525

IUPACN-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[C@@](O)(CNC(=O)c1ccc2[nH]c(=S)oc2c1)c1ccco1
InChIInChI=1S/C15H14N2O4S/c1-15(19,12-3-2-6-20-12)8-16-13(18)9-4-5-10-11(7-9)21-14(22)17-10/h2-7,19H,8H2,1H3,(H,16,18)(H,17,22)/t15-/m1/s1
InChIKeySFAUTDASTUVOMX-OAHLLOKOSA-N
MW318.35 g/mol
LogP2.72
Rot. Bonds4

About N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 96570525) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID96570525
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[C@@](O)(CNC(=O)c1ccc2[nH]c(=S)oc2c1)c1ccco1
InChIInChI=1S/C15H14N2O4S/c1-15(19,12-3-2-6-20-12)8-16-13(18)9-4-5-10-11(7-9)21-14(22)17-10/h2-7,19H,8H2,1H3,(H,16,18)(H,17,22)/t15-/m1/s1
InChIKeySFAUTDASTUVOMX-OAHLLOKOSA-N
XLogP2.72
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 96570525) is N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is C[C@@](O)(CNC(=O)c1ccc2[nH]c(=S)oc2c1)c1ccco1.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is SFAUTDASTUVOMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-15(19,12-3-2-6-20-12)8-16-13(18)9-4-5-10-11(7-9)21-14(22)17-10/h2-7,19H,8H2,1H3,(H,16,18)(H,17,22)/t15-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 96570525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).