(E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one

C19H13ClN4O3S — CID 51353160

IUPAC(E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)c3ccc[nH]3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1
InChIInChI=1S/C19H13ClN4O3S/c1-11-10-23-15(6-7-17(25)14-3-2-8-21-14)18(22-19(23)28-11)12-4-5-13(20)16(9-12)24(26)27/h2-10,21H,1H3/b7-6+
InChIKeyHTGBHMLDBOYTNU-VOTSOKGWSA-N
MW412.86 g/mol
LogP5.16
Rot. Bonds5

About (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 51353160) has the molecular formula C19H13ClN4O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID51353160
Molecular FormulaC19H13ClN4O3S
Molecular Weight412.86 g/mol
Exact Mass412.04
IUPAC Name(E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)c3ccc[nH]3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1
InChIInChI=1S/C19H13ClN4O3S/c1-11-10-23-15(6-7-17(25)14-3-2-8-21-14)18(22-19(23)28-11)12-4-5-13(20)16(9-12)24(26)27/h2-10,21H,1H3/b7-6+
InChIKeyHTGBHMLDBOYTNU-VOTSOKGWSA-N
XLogP5.16
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-1-(8a-methyl-4aH-naphthalen-2-yl)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 90291890
(E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
CID 70933005
(E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 51352714
6-(4-chloro-3-nitrophenyl)-2-propylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878439
(E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
CID 7516233
(E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 51352581
(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 155817077
(E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one;(E)-1-(3,5-difluorophenyl)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;(E)-1-(3,5-difluorophenyl)-3-[6-[4-(hydroxymethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 160663621
(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51353474
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
2-methyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 92914402
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 51353160) is (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one is Cc1cn2c(/C=C/C(=O)c3ccc[nH]3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.
What is the InChIKey of (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is HTGBHMLDBOYTNU-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H13ClN4O3S/c1-11-10-23-15(6-7-17(25)14-3-2-8-21-14)18(22-19(23)28-11)12-4-5-13(20)16(9-12)24(26)27/h2-10,21H,1H3/b7-6+.
What are the key properties of (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 412.86 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-chloro-3-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 51353160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).