N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

C18H13N3O4S — CID 3400504

IUPACN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(OC)ccc21
InChIInChI=1S/C18H13N3O4S/c1-3-9-20-15-8-7-14(25-2)11-16(15)26-18(20)19-17(22)12-5-4-6-13(10-12)21(23)24/h1,4-8,10-11H,9H2,2H3/b19-18-
InChIKeyBUQNQQJIVBMODB-HNENSFHCSA-N
MW367.39 g/mol
LogP2.99
Rot. Bonds4

About N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 3400504) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID3400504
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(OC)ccc21
InChIInChI=1S/C18H13N3O4S/c1-3-9-20-15-8-7-14(25-2)11-16(15)26-18(20)19-17(22)12-5-4-6-13(10-12)21(23)24/h1,4-8,10-11H,9H2,2H3/b19-18-
InChIKeyBUQNQQJIVBMODB-HNENSFHCSA-N
XLogP2.99
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 8613037
3-butoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851960
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151273
3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042172
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 3400504) is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is C#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(OC)ccc21.
What is the InChIKey of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is BUQNQQJIVBMODB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-3-9-20-15-8-7-14(25-2)11-16(15)26-18(20)19-17(22)12-5-4-6-13(10-12)21(23)24/h1,4-8,10-11H,9H2,2H3/b19-18-.
What are the key properties of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 367.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 3400504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).