(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid

C16H12ClNO6S — CID 9031319

IUPAC(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
SMILESCOc1cc(/C=C(/Sc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(Cl)c1O
InChIInChI=1S/C16H12ClNO6S/c1-24-13-7-9(6-12(17)15(13)19)8-14(16(20)21)25-11-4-2-10(3-5-11)18(22)23/h2-8,19H,1H3,(H,20,21)/b14-8+
InChIKeyKZESYNDBVYZHAY-RIYZIHGNSA-N
MW381.79 g/mol
LogP4.18
Rot. Bonds6

About (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid (PubChem CID 9031319) has the molecular formula C16H12ClNO6S and a molecular weight of 381.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
PubChem CID9031319
Molecular FormulaC16H12ClNO6S
Molecular Weight381.79 g/mol
Exact Mass381.01
IUPAC Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
SMILESCOc1cc(/C=C(/Sc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(Cl)c1O
InChIInChI=1S/C16H12ClNO6S/c1-24-13-7-9(6-12(17)15(13)19)8-14(16(20)21)25-11-4-2-10(3-5-11)18(22)23/h2-8,19H,1H3,(H,20,21)/b14-8+
InChIKeyKZESYNDBVYZHAY-RIYZIHGNSA-N
XLogP4.18
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589325
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902065
(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
CID 9031214
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5137325
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid (CID 9031319) is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid is COc1cc(/C=C(/Sc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The InChIKey is KZESYNDBVYZHAY-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12ClNO6S/c1-24-13-7-9(6-12(17)15(13)19)8-14(16(20)21)25-11-4-2-10(3-5-11)18(22)23/h2-8,19H,1H3,(H,20,21)/b14-8+.
What are the key properties of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid has a molecular weight of 381.79 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 9031319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).