3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride

C21H20ClN4O4S2- — CID 57371048

IUPAC3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride
SMILESCCN1C(=CC=CC2Sc3cc([N+](=O)[O-])ccc3N2CC)Sc2cc([N+](=O)[O-])ccc21.[Cl-]
InChIInChI=1S/C21H20N4O4S2.ClH/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21;/h5-13,20H,3-4H2,1-2H3;1H/p-1
InChIKeyITBAZJAJKQLSNM-UHFFFAOYSA-M
MW492.00 g/mol
LogP2.79
Rot. Bonds6

About 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride

3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride (PubChem CID 57371048) has the molecular formula C21H20ClN4O4S2- and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride
PubChem CID57371048
Molecular FormulaC21H20ClN4O4S2-
Molecular Weight492.00 g/mol
Exact Mass491.06
IUPAC Name3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride
SMILESCCN1C(=CC=CC2Sc3cc([N+](=O)[O-])ccc3N2CC)Sc2cc([N+](=O)[O-])ccc21.[Cl-]
InChIInChI=1S/C21H20N4O4S2.ClH/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21;/h5-13,20H,3-4H2,1-2H3;1H/p-1
InChIKeyITBAZJAJKQLSNM-UHFFFAOYSA-M
XLogP2.79
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 57358220
3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole
CID 161159960
4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
CID 18675419
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
CID 59918822
3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine
CID 11621434
2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide
CID 75611665
3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione
CID 151167630
1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
CID 76688211
1,2-diethyl-6-nitro-2H-indol-3-one
CID 174530305
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
CID 134124067

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride?
The IUPAC name of 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride (CID 57371048) is 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride.
What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride?
The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride is CCN1C(=CC=CC2Sc3cc([N+](=O)[O-])ccc3N2CC)Sc2cc([N+](=O)[O-])ccc21.[Cl-].
What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride?
The InChIKey is ITBAZJAJKQLSNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N4O4S2.ClH/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21;/h5-13,20H,3-4H2,1-2H3;1H/p-1.
What are the key properties of 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride?
3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride has a molecular weight of 492.00 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride is sourced from PubChem (CID 57371048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).