(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

C17H13ClN4OS2 — CID 86907335

IUPAC(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)NCCc1nc2ccccc2s1
InChIInChI=1S/C17H13ClN4OS2/c18-16-12(22-9-10-24-17(22)21-16)5-6-14(23)19-8-7-15-20-11-3-1-2-4-13(11)25-15/h1-6,9-10H,7-8H2,(H,19,23)/b6-5+
InChIKeyQLNAJXCEFXZSSC-AATRIKPKSA-N
MW388.91 g/mol
LogP4.03
Rot. Bonds5

About (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (PubChem CID 86907335) has the molecular formula C17H13ClN4OS2 and a molecular weight of 388.91 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
PubChem CID86907335
Molecular FormulaC17H13ClN4OS2
Molecular Weight388.91 g/mol
Exact Mass388.02
IUPAC Name(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)NCCc1nc2ccccc2s1
InChIInChI=1S/C17H13ClN4OS2/c18-16-12(22-9-10-24-17(22)21-16)5-6-14(23)19-8-7-15-20-11-3-1-2-4-13(11)25-15/h1-6,9-10H,7-8H2,(H,19,23)/b6-5+
InChIKeyQLNAJXCEFXZSSC-AATRIKPKSA-N
XLogP4.03
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.91
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 32979324
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 39897509
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 78779159
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32983057
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103877078
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861432
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
CID 51296692
3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113688

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (CID 86907335) is (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is O=C(/C=C/c1c(Cl)nc2sccn12)NCCc1nc2ccccc2s1.
What is the InChIKey of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The InChIKey is QLNAJXCEFXZSSC-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13ClN4OS2/c18-16-12(22-9-10-24-17(22)21-16)5-6-14(23)19-8-7-15-20-11-3-1-2-4-13(11)25-15/h1-6,9-10H,7-8H2,(H,19,23)/b6-5+.
What are the key properties of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide has a molecular weight of 388.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 86907335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).