N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide

C16H17N5OS — CID 43943215

IUPACN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H17N5OS/c1-4-5-21-13-7-11(2)6-12(3)15(13)23-16(21)19-14(22)8-20-10-17-9-18-20/h4,6-7,9-10H,1,5,8H2,2-3H3/b19-16-
InChIKeyAYNORZJNJWWCII-MNDPQUGUSA-N
MW327.41 g/mol
LogP2.22
Rot. Bonds4

About N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 43943215) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID43943215
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H17N5OS/c1-4-5-21-13-7-11(2)6-12(3)15(13)23-16(21)19-14(22)8-20-10-17-9-18-20/h4,6-7,9-10H,1,5,8H2,2-3H3/b19-16-
InChIKeyAYNORZJNJWWCII-MNDPQUGUSA-N
XLogP2.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
CID 43943377
7,9-Dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 57231323
3-Methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one
CID 58828715
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938366
Methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940814
Ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940841
Methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940868
Ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941111
Ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941354
Methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941382
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
CID 43943217
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
CID 43943242

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (CID 43943215) is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide is C=CCn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is AYNORZJNJWWCII-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-4-5-21-13-7-11(2)6-12(3)15(13)23-16(21)19-14(22)8-20-10-17-9-18-20/h4,6-7,9-10H,1,5,8H2,2-3H3/b19-16-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 327.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 43943215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).