(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate

C16H8Cl2NO3S- — CID 8705776

IUPAC(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate
SMILESO=C([O-])/C(=C/c1cccc(Cl)c1Cl)Sc1nc2ccccc2o1
InChIInChI=1S/C16H9Cl2NO3S/c17-10-5-3-4-9(14(10)18)8-13(15(20)21)23-16-19-11-6-1-2-7-12(11)22-16/h1-8H,(H,20,21)/p-1/b13-8-
InChIKeyKXXGVFCTCGVBTI-JYRVWZFOSA-M
MW365.22 g/mol
LogP4.02
Rot. Bonds4

About (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate (PubChem CID 8705776) has the molecular formula C16H8Cl2NO3S- and a molecular weight of 365.22 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate
PubChem CID8705776
Molecular FormulaC16H8Cl2NO3S-
Molecular Weight365.22 g/mol
Exact Mass363.96
IUPAC Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate
SMILESO=C([O-])/C(=C/c1cccc(Cl)c1Cl)Sc1nc2ccccc2o1
InChIInChI=1S/C16H9Cl2NO3S/c17-10-5-3-4-9(14(10)18)8-13(15(20)21)23-16-19-11-6-1-2-7-12(11)22-16/h1-8H,(H,20,21)/p-1/b13-8-
InChIKeyKXXGVFCTCGVBTI-JYRVWZFOSA-M
XLogP4.02
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)prop-2-enoate
CID 8705642
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(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
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 8705732
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 8705743
(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033380
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 8705472
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 9471535

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate (CID 8705776) is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate is O=C([O-])/C(=C/c1cccc(Cl)c1Cl)Sc1nc2ccccc2o1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate?
The InChIKey is KXXGVFCTCGVBTI-JYRVWZFOSA-M. The full InChI is InChI=1S/C16H9Cl2NO3S/c17-10-5-3-4-9(14(10)18)8-13(15(20)21)23-16-19-11-6-1-2-7-12(11)22-16/h1-8H,(H,20,21)/p-1/b13-8-.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate?
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate has a molecular weight of 365.22 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 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-(2,3-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 8705776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).