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

C19H18ClN5OS — CID 78779159

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
SMILESCc1nc2ccccc2n1CCCNC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C19H18ClN5OS/c1-13-22-14-5-2-3-6-15(14)24(13)10-4-9-21-17(26)8-7-16-18(20)23-19-25(16)11-12-27-19/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,26)/b8-7+
InChIKeyONAFXXWJVOTCSQ-BQYQJAHWSA-N
MW399.91 g/mol
LogP3.93
Rot. Bonds6

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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide (PubChem CID 78779159) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
PubChem CID78779159
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
SMILESCc1nc2ccccc2n1CCCNC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C19H18ClN5OS/c1-13-22-14-5-2-3-6-15(14)24(13)10-4-9-21-17(26)8-7-16-18(20)23-19-25(16)11-12-27-19/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,26)/b8-7+
InChIKeyONAFXXWJVOTCSQ-BQYQJAHWSA-N
XLogP3.93
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 86907335
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-[(E)-pent-3-enyl]prop-2-enamide
CID 115628070
(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)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517826
(E)-3-(2,3-dichlorophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26444070
3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 55520927
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 78779154
(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-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33157636

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide (CID 78779159) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide is Cc1nc2ccccc2n1CCCNC(=O)/C=C/c1c(Cl)nc2sccn12.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The InChIKey is ONAFXXWJVOTCSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-13-22-14-5-2-3-6-15(14)24(13)10-4-9-21-17(26)8-7-16-18(20)23-19-25(16)11-12-27-19/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,26)/b8-7+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide has a molecular weight of 399.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 78779159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).