(E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C27H25ClN4O4S — CID 6173269

IUPAC(E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)CC1CCCO1
InChIInChI=1S/C27H25ClN4O4S/c28-21-8-6-20(7-9-21)25-17-31-23(18-37-27(31)29-25)13-14-30(16-24-2-1-15-36-24)26(33)12-5-19-3-10-22(11-4-19)32(34)35/h3-12,17-18,24H,1-2,13-16H2/b12-5+
InChIKeyWLWVCNNEGIOECE-LFYBBSHMSA-N
MW537.04 g/mol
LogP5.89
Rot. Bonds9

About (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6173269) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6173269
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC Name(E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)CC1CCCO1
InChIInChI=1S/C27H25ClN4O4S/c28-21-8-6-20(7-9-21)25-17-31-23(18-37-27(31)29-25)13-14-30(16-24-2-1-15-36-24)26(33)12-5-19-3-10-22(11-4-19)32(34)35/h3-12,17-18,24H,1-2,13-16H2/b12-5+
InChIKeyWLWVCNNEGIOECE-LFYBBSHMSA-N
XLogP5.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3996689
N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 42793173
N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 42793196
N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 42793191
N-[2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42788811
N-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
CID 4124075
N-[2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-N-(oxolan-2-ylmethyl)-2-phenylmethoxyacetamide
CID 42788825
3-(4-cyanophenyl)-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(oxolan-2-ylmethyl)urea
CID 4227965
N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 7301539
N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 4588461
N-(2-methoxyethyl)-N-[2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-phenylprop-2-enamide
CID 3601788
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6173269) is (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)CC1CCCO1.
What is the InChIKey of (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is WLWVCNNEGIOECE-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c28-21-8-6-20(7-9-21)25-17-31-23(18-37-27(31)29-25)13-14-30(16-24-2-1-15-36-24)26(33)12-5-19-3-10-22(11-4-19)32(34)35/h3-12,17-18,24H,1-2,13-16H2/b12-5+.
What are the key properties of (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 537.04 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6173269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).