N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide

C20H18Cl2N3OS2+ — CID 59958014

IUPACN-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
SMILESCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CNC(C)=O)Sc2ccc(Cl)cc21
InChIInChI=1S/C20H17Cl2N3OS2/c1-3-24-15-8-13(21)4-6-17(15)27-19(24)10-20-25(11-23-12(2)26)16-9-14(22)5-7-18(16)28-20/h4-10H,3,11H2,1-2H3/p+1
InChIKeyYDZAMQAZUVSCQY-UHFFFAOYSA-O
MW451.42 g/mol
LogP5.52
Rot. Bonds4

About N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide

N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide (PubChem CID 59958014) has the molecular formula C20H18Cl2N3OS2+ and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
PubChem CID59958014
Molecular FormulaC20H18Cl2N3OS2+
Molecular Weight451.42 g/mol
Exact Mass450.03
IUPAC NameN-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
SMILESCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CNC(C)=O)Sc2ccc(Cl)cc21
InChIInChI=1S/C20H17Cl2N3OS2/c1-3-24-15-8-13(21)4-6-17(15)27-19(24)10-20-25(11-23-12(2)26)16-9-14(22)5-7-18(16)28-20/h4-10H,3,11H2,1-2H3/p+1
InChIKeyYDZAMQAZUVSCQY-UHFFFAOYSA-O
XLogP5.52
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
CID 59043333
3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
CID 20618737
(2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide
CID 5469246
(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate
CID 126476173
3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 21327608
5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole
CID 59121519
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59895688
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 22943013
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide?
The IUPAC name of N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide (CID 59958014) is N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide?
The canonical SMILES for N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide is CCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CNC(C)=O)Sc2ccc(Cl)cc21.
What is the InChIKey of N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide?
The InChIKey is YDZAMQAZUVSCQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17Cl2N3OS2/c1-3-24-15-8-13(21)4-6-17(15)27-19(24)10-20-25(11-23-12(2)26)16-9-14(22)5-7-18(16)28-20/h4-10H,3,11H2,1-2H3/p+1.
What are the key properties of N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide?
N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide has a molecular weight of 451.42 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide is sourced from PubChem (CID 59958014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).