N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C19H15N3O3S — CID 2151426

IUPACN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2c(C)cc(C)cc21
InChIInChI=1S/C19H15N3O3S/c1-4-9-21-16-11-12(2)10-13(3)17(16)26-19(21)20-18(23)14-7-5-6-8-15(14)22(24)25/h1,5-8,10-11H,9H2,2-3H3/b20-19-
InChIKeyTZBYOALSFXKHLW-VXPUYCOJSA-N
MW365.41 g/mol
LogP3.60
Rot. Bonds3

About N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 2151426) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID2151426
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2c(C)cc(C)cc21
InChIInChI=1S/C19H15N3O3S/c1-4-9-21-16-11-12(2)10-13(3)17(16)26-19(21)20-18(23)14-7-5-6-8-15(14)22(24)25/h1,5-8,10-11H,9H2,2-3H3/b20-19-
InChIKeyTZBYOALSFXKHLW-VXPUYCOJSA-N
XLogP3.60
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 2151338
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3293382
4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946382
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
3-butoxy-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946292
N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 41136849
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7525007
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849522
2,4-dimethyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885536
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 2151426) is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is C#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is TZBYOALSFXKHLW-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-4-9-21-16-11-12(2)10-13(3)17(16)26-19(21)20-18(23)14-7-5-6-8-15(14)22(24)25/h1,5-8,10-11H,9H2,2-3H3/b20-19-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 365.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 2151426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).