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

C19H18N3OS2+ — CID 101101561

IUPACN-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)=[N+](C)C(C=C1Sc3ccccc3N1C)=S=2
InChIInChI=1S/C19H17N3OS2/c1-12(23)20-13-8-9-17-15(10-13)22(3)19(25-17)11-18-21(2)14-6-4-5-7-16(14)24-18/h4-11H,1-3H3/p+1
InChIKeyRSECDEATPGBUCI-UHFFFAOYSA-O
MW368.51 g/mol
LogP2.98
Rot. Bonds2

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

N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide (PubChem CID 101101561) has the molecular formula C19H18N3OS2+ and a molecular weight of 368.51 g/mol. Its IUPAC name is N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide
PubChem CID101101561
Molecular FormulaC19H18N3OS2+
Molecular Weight368.51 g/mol
Exact Mass368.09
IUPAC NameN-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)=[N+](C)C(C=C1Sc3ccccc3N1C)=S=2
InChIInChI=1S/C19H17N3OS2/c1-12(23)20-13-8-9-17-15(10-13)22(3)19(25-17)11-18-21(2)14-6-4-5-7-16(14)24-18/h4-11H,1-3H3/p+1
InChIKeyRSECDEATPGBUCI-UHFFFAOYSA-O
XLogP2.98
TPSA35.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide
CID 3149307
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 101363708
2-acetyl-N-phenylphenothiazine-10-carboxamide
CID 4153875
N-(7-acetamidothianthren-2-yl)acetamide
CID 13215772
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
CID 134067577

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide?
The IUPAC name of N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide (CID 101101561) is N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide?
The canonical SMILES for N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide is CC(=O)Nc1ccc2c(c1)=[N+](C)C(C=C1Sc3ccccc3N1C)=S=2.
What is the InChIKey of N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide?
The InChIKey is RSECDEATPGBUCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N3OS2/c1-12(23)20-13-8-9-17-15(10-13)22(3)19(25-17)11-18-21(2)14-6-4-5-7-16(14)24-18/h4-11H,1-3H3/p+1.
What are the key properties of N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide?
N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide has a molecular weight of 368.51 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 101101561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).