[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate

C19H11Cl2N3O4S — CID 23773560

IUPAC[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
SMILESO=C(COC(=O)c1cccc2ocnc12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C19H11Cl2N3O4S/c20-12-5-4-10(6-13(12)21)14-8-29-19(23-14)24-16(25)7-27-18(26)11-2-1-3-15-17(11)22-9-28-15/h1-6,8-9H,7H2,(H,23,24,25)
InChIKeyFJFDFILDOWNNDQ-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.05
Rot. Bonds5

About [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate

[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23773560) has the molecular formula C19H11Cl2N3O4S and a molecular weight of 448.29 g/mol. Its IUPAC name is [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
PubChem CID23773560
Molecular FormulaC19H11Cl2N3O4S
Molecular Weight448.29 g/mol
Exact Mass446.98
IUPAC Name[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
SMILESO=C(COC(=O)c1cccc2ocnc12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C19H11Cl2N3O4S/c20-12-5-4-10(6-13(12)21)14-8-29-19(23-14)24-16(25)7-27-18(26)11-2-1-3-15-17(11)22-9-28-15/h1-6,8-9H,7H2,(H,23,24,25)
InChIKeyFJFDFILDOWNNDQ-UHFFFAOYSA-N
XLogP5.05
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23971636
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23859885
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23802710
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate
CID 7981061
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-benzoxazole-4-carboxylate
CID 23943725
[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23802704
2-(4-cyanophenoxy)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2473057
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-methylbenzoate
CID 23989459
2-(4-chlorophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4244031
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2095406

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate (CID 23773560) is [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate is O=C(COC(=O)c1cccc2ocnc12)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] 1,3-benzoxazole-4-carboxylate?
The InChIKey is FJFDFILDOWNNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O4S/c20-12-5-4-10(6-13(12)21)14-8-29-19(23-14)24-16(25)7-27-18(26)11-2-1-3-15-17(11)22-9-28-15/h1-6,8-9H,7H2,(H,23,24,25).
What are the key properties of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate?
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate has a molecular weight of 448.29 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23773560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).