(E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid

C8H6Cl2N2O3S — CID 134108991

IUPAC(E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C(Cl)=C(\Cl)C(=O)O)sn1
InChIInChI=1S/C8H6Cl2N2O3S/c1-3-2-4(16-12-3)11-7(13)5(9)6(10)8(14)15/h2H,1H3,(H,11,13)(H,14,15)/b6-5+
InChIKeyRWPZMXSLSBEPCY-AATRIKPKSA-N
MW281.12 g/mol
LogP2.16
Rot. Bonds3

About (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid

(E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 134108991) has the molecular formula C8H6Cl2N2O3S and a molecular weight of 281.12 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid
PubChem CID134108991
Molecular FormulaC8H6Cl2N2O3S
Molecular Weight281.12 g/mol
Exact Mass279.95
IUPAC Name(E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C(Cl)=C(\Cl)C(=O)O)sn1
InChIInChI=1S/C8H6Cl2N2O3S/c1-3-2-4(16-12-3)11-7(13)5(9)6(10)8(14)15/h2H,1H3,(H,11,13)(H,14,15)/b6-5+
InChIKeyRWPZMXSLSBEPCY-AATRIKPKSA-N
XLogP2.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid (CID 134108991) is (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid is Cc1cc(NC(=O)/C(Cl)=C(\Cl)C(=O)O)sn1.
What is the InChIKey of (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is RWPZMXSLSBEPCY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H6Cl2N2O3S/c1-3-2-4(16-12-3)11-7(13)5(9)6(10)8(14)15/h2H,1H3,(H,11,13)(H,14,15)/b6-5+.
What are the key properties of (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid?
(E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 281.12 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134108991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).