(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

C26H20ClN3O3S — CID 90291890

IUPAC(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
SMILESCc1cn2c(/C=C/C(=O)C3=CC4(C)C=CC=CC4C=C3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1
InChIInChI=1S/C26H20ClN3O3S/c1-16-15-29-21(10-11-23(31)18-6-8-19-5-3-4-12-26(19,2)14-18)24(28-25(29)34-16)17-7-9-20(27)22(13-17)30(32)33/h3-15,19H,1-2H3/b11-10+
InChIKeyPOCRNZQPLYKAJI-ZHACJKMWSA-N
MW489.98 g/mol
LogP6.76
Rot. Bonds5

About (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

(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 (PubChem CID 90291890) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90291890
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name(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
SMILESCc1cn2c(/C=C/C(=O)C3=CC4(C)C=CC=CC4C=C3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1
InChIInChI=1S/C26H20ClN3O3S/c1-16-15-29-21(10-11-23(31)18-6-8-19-5-3-4-12-26(19,2)14-18)24(28-25(29)34-16)17-7-9-20(27)22(13-17)30(32)33/h3-15,19H,1-2H3/b11-10+
InChIKeyPOCRNZQPLYKAJI-ZHACJKMWSA-N
XLogP6.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.76
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn2c(/C=C/C(=O)C3=CC4(C)C=CC=CC4C=C3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.
What is the InChIKey of (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?
The InChIKey is POCRNZQPLYKAJI-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-16-15-29-21(10-11-23(31)18-6-8-19-5-3-4-12-26(19,2)14-18)24(28-25(29)34-16)17-7-9-20(27)22(13-17)30(32)33/h3-15,19H,1-2H3/b11-10+.
What are the key properties of (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?
(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 has a molecular weight of 489.98 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90291890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).