(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid

C16H11NO3S — CID 124657884

IUPAC(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)Sc1nc2ccccc2o1
InChIInChI=1S/C16H11NO3S/c18-15(19)14(10-11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,19)/b14-10-
InChIKeyNKECJBBKVIEGCU-UVTDQMKNSA-N
MW297.34 g/mol
LogP4.05
Rot. Bonds4

About (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid (PubChem CID 124657884) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
PubChem CID124657884
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)Sc1nc2ccccc2o1
InChIInChI=1S/C16H11NO3S/c18-15(19)14(10-11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,19)/b14-10-
InChIKeyNKECJBBKVIEGCU-UVTDQMKNSA-N
XLogP4.05
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
CID 8705747
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 8705575
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-bromo-5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705704
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 8705502
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 8705732
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
CID 8705642

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid (CID 124657884) is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid is O=C(O)/C(=C/c1ccccc1)Sc1nc2ccccc2o1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid?
The InChIKey is NKECJBBKVIEGCU-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-15(19)14(10-11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,19)/b14-10-.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid?
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid has a molecular weight of 297.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 124657884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).