[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate

C15H12Cl2N2O3S — CID 7981061

IUPAC[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C15H12Cl2N2O3S/c1-2-3-14(21)22-7-13(20)19-15-18-12(8-23-15)9-4-5-10(16)11(17)6-9/h2-6,8H,7H2,1H3,(H,18,19,20)/b3-2+
InChIKeyAHLKFNIRMTYRBP-NSCUHMNNSA-N
MW371.25 g/mol
LogP4.17
Rot. Bonds5

About [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate

[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 7981061) has the molecular formula C15H12Cl2N2O3S and a molecular weight of 371.25 g/mol. Its IUPAC name is [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID7981061
Molecular FormulaC15H12Cl2N2O3S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C15H12Cl2N2O3S/c1-2-3-14(21)22-7-13(20)19-15-18-12(8-23-15)9-4-5-10(16)11(17)6-9/h2-6,8H,7H2,1H3,(H,18,19,20)/b3-2+
InChIKeyAHLKFNIRMTYRBP-NSCUHMNNSA-N
XLogP4.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.17
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

2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
2-(4-chlorophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4244031
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
2-(4-cyanophenoxy)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2473057
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860662
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23773560
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324868
2-N,5-N-bis[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5121730
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4256933
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30110125
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 35189801
N'-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetohydrazide
CID 4174177

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate (CID 7981061) is [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is AHLKFNIRMTYRBP-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3S/c1-2-3-14(21)22-7-13(20)19-15-18-12(8-23-15)9-4-5-10(16)11(17)6-9/h2-6,8H,7H2,1H3,(H,18,19,20)/b3-2+.
What are the key properties of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 371.25 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 7981061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).