(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid

C19H17NO4S — CID 124658030

IUPAC(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1
InChIInChI=1S/C19H17NO4S/c1-12(2)23-14-9-7-13(8-10-14)11-17(18(21)22)25-19-20-15-5-3-4-6-16(15)24-19/h3-12H,1-2H3,(H,21,22)/b17-11-
InChIKeyBWIHFCDRMWKZIP-BOPFTXTBSA-N
MW355.42 g/mol
LogP4.83
Rot. Bonds6

About (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 124658030) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID124658030
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1
InChIInChI=1S/C19H17NO4S/c1-12(2)23-14-9-7-13(8-10-14)11-17(18(21)22)25-19-20-15-5-3-4-6-16(15)24-19/h3-12H,1-2H3,(H,21,22)/b17-11-
InChIKeyBWIHFCDRMWKZIP-BOPFTXTBSA-N
XLogP4.83
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(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-nitrophenyl)prop-2-enoic acid
CID 8705629
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(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)but-2-enedioic acid
CID 70435645
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 8705743
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 8705749
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
CID 8705642
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid (CID 124658030) is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid is CC(C)Oc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is BWIHFCDRMWKZIP-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12(2)23-14-9-7-13(8-10-14)11-17(18(21)22)25-19-20-15-5-3-4-6-16(15)24-19/h3-12H,1-2H3,(H,21,22)/b17-11-.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 355.42 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 124658030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).