(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid

C20H18N2O5S3 — CID 55814659

IUPAC(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(Sc2nc(C)cs2)cc1
InChIInChI=1S/C20H18N2O5S3/c1-13-12-28-20(21-13)29-16-7-5-15(6-8-16)22-30(25,26)18-11-14(4-10-19(23)24)3-9-17(18)27-2/h3-12,22H,1-2H3,(H,23,24)/b10-4+
InChIKeyHFALNSCVVWPNSL-ONNFQVAWSA-N
MW462.57 g/mol
LogP4.51
Rot. Bonds8

About (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 55814659) has the molecular formula C20H18N2O5S3 and a molecular weight of 462.57 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID55814659
Molecular FormulaC20H18N2O5S3
Molecular Weight462.57 g/mol
Exact Mass462.04
IUPAC Name(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(Sc2nc(C)cs2)cc1
InChIInChI=1S/C20H18N2O5S3/c1-13-12-28-20(21-13)29-16-7-5-15(6-8-16)22-30(25,26)18-11-14(4-10-19(23)24)3-9-17(18)27-2/h3-12,22H,1-2H3,(H,23,24)/b10-4+
InChIKeyHFALNSCVVWPNSL-ONNFQVAWSA-N
XLogP4.51
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908760
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160552
(E)-3-[3-[[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 55663076
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 97455092
3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907155

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid (CID 55814659) is (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(Sc2nc(C)cs2)cc1.
What is the InChIKey of (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is HFALNSCVVWPNSL-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H18N2O5S3/c1-13-12-28-20(21-13)29-16-7-5-15(6-8-16)22-30(25,26)18-11-14(4-10-19(23)24)3-9-17(18)27-2/h3-12,22H,1-2H3,(H,23,24)/b10-4+.
What are the key properties of (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 462.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 55814659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).