diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate

C30H27N3O5S — CID 3517371

IUPACdiethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc(-c2ccccc2)c(C(=O)Nc2ccc(-c3ccccc3)cc2)s1)C(=O)OCC
InChIInChI=1S/C30H27N3O5S/c1-3-37-28(35)24(29(36)38-4-2)19-31-30-33-25(22-13-9-6-10-14-22)26(39-30)27(34)32-23-17-15-21(16-18-23)20-11-7-5-8-12-20/h5-19H,3-4H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyBPPLSUQAGWVGSC-UHFFFAOYSA-N
MW541.63 g/mol
LogP6.15
Rot. Bonds10

About diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate

diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate (PubChem CID 3517371) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate
PubChem CID3517371
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Namediethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc(-c2ccccc2)c(C(=O)Nc2ccc(-c3ccccc3)cc2)s1)C(=O)OCC
InChIInChI=1S/C30H27N3O5S/c1-3-37-28(35)24(29(36)38-4-2)19-31-30-33-25(22-13-9-6-10-14-22)26(39-30)27(34)32-23-17-15-21(16-18-23)20-11-7-5-8-12-20/h5-19H,3-4H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyBPPLSUQAGWVGSC-UHFFFAOYSA-N
XLogP6.15
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate (CID 3517371) is diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1nc(-c2ccccc2)c(C(=O)Nc2ccc(-c3ccccc3)cc2)s1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate?
The InChIKey is BPPLSUQAGWVGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-3-37-28(35)24(29(36)38-4-2)19-31-30-33-25(22-13-9-6-10-14-22)26(39-30)27(34)32-23-17-15-21(16-18-23)20-11-7-5-8-12-20/h5-19H,3-4H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate?
diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate has a molecular weight of 541.63 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 3517371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).