(3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

C15H10ClN3O3S — CID 87014064

IUPAC(3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESNC(=O)c1cccc(OC(=O)/C=C/c2c(Cl)nc3sccn23)c1
InChIInChI=1S/C15H10ClN3O3S/c16-13-11(19-6-7-23-15(19)18-13)4-5-12(20)22-10-3-1-2-9(8-10)14(17)21/h1-8H,(H2,17,21)/b5-4+
InChIKeyPBOUUYWCYPJEJU-SNAWJCMRSA-N
MW347.78 g/mol
LogP2.77
Rot. Bonds4

About (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

(3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (PubChem CID 87014064) has the molecular formula C15H10ClN3O3S and a molecular weight of 347.78 g/mol. Its IUPAC name is (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
PubChem CID87014064
Molecular FormulaC15H10ClN3O3S
Molecular Weight347.78 g/mol
Exact Mass347.01
IUPAC Name(3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESNC(=O)c1cccc(OC(=O)/C=C/c2c(Cl)nc3sccn23)c1
InChIInChI=1S/C15H10ClN3O3S/c16-13-11(19-6-7-23-15(19)18-13)4-5-12(20)22-10-3-1-2-9(8-10)14(17)21/h1-8H,(H2,17,21)/b5-4+
InChIKeyPBOUUYWCYPJEJU-SNAWJCMRSA-N
XLogP2.77
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The IUPAC name of (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (CID 87014064) is (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The canonical SMILES for (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is NC(=O)c1cccc(OC(=O)/C=C/c2c(Cl)nc3sccn23)c1.
What is the InChIKey of (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The InChIKey is PBOUUYWCYPJEJU-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H10ClN3O3S/c16-13-11(19-6-7-23-15(19)18-13)4-5-12(20)22-10-3-1-2-9(8-10)14(17)21/h1-8H,(H2,17,21)/b5-4+.
What are the key properties of (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
(3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate has a molecular weight of 347.78 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 87014064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).