3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

C21H17ClN2OS2 — CID 43943998

IUPAC3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H17ClN2OS2/c1-4-9-24-15-11-12(2)10-13(3)18(15)27-21(24)23-20(25)19-17(22)14-7-5-6-8-16(14)26-19/h4-8,10-11H,1,9H2,2-3H3/b23-21-
InChIKeyURLBQTXNOBPHRU-LNVKXUELSA-N
MW412.97 g/mol
LogP6.11
Rot. Bonds3

About 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (PubChem CID 43943998) has the molecular formula C21H17ClN2OS2 and a molecular weight of 412.97 g/mol. Its IUPAC name is 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
PubChem CID43943998
Molecular FormulaC21H17ClN2OS2
Molecular Weight412.97 g/mol
Exact Mass412.05
IUPAC Name3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H17ClN2OS2/c1-4-9-24-15-11-12(2)10-13(3)18(15)27-21(24)23-20(25)19-17(22)14-7-5-6-8-16(14)26-19/h4-8,10-11H,1,9H2,2-3H3/b23-21-
InChIKeyURLBQTXNOBPHRU-LNVKXUELSA-N
XLogP6.11
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 43944695
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide
CID 40694396
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848931
3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4199690
3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 43979881
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43943200
3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3563539
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 41019387
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43943834
4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944562
4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055342
2-chloro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (CID 43943998) is 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is C=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2c(C)cc(C)cc21.
What is the InChIKey of 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is URLBQTXNOBPHRU-LNVKXUELSA-N. The full InChI is InChI=1S/C21H17ClN2OS2/c1-4-9-24-15-11-12(2)10-13(3)18(15)27-21(24)23-20(25)19-17(22)14-7-5-6-8-16(14)26-19/h4-8,10-11H,1,9H2,2-3H3/b23-21-.
What are the key properties of 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 412.97 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43943998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).