3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C18H13N3O3S2 — CID 16852020

IUPAC3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H13N3O3S2/c1-3-9-20-15-11-13(21(23)24)7-8-16(15)26-18(20)19-17(22)12-5-4-6-14(10-12)25-2/h1,4-8,10-11H,9H2,2H3/b19-18-
InChIKeyKAINKHZWXVGBCZ-HNENSFHCSA-N
MW383.45 g/mol
LogP3.71
Rot. Bonds4

About 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16852020) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16852020
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H13N3O3S2/c1-3-9-20-15-11-13(21(23)24)7-8-16(15)26-18(20)19-17(22)12-5-4-6-14(10-12)25-2/h1,4-8,10-11H,9H2,2H3/b19-18-
InChIKeyKAINKHZWXVGBCZ-HNENSFHCSA-N
XLogP3.71
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.71
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-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913
3-butoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851960
3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694980
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 3400504
2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852004
4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851980
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151273
4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852062

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16852020) is 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is KAINKHZWXVGBCZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-3-9-20-15-11-13(21(23)24)7-8-16(15)26-18(20)19-17(22)12-5-4-6-14(10-12)25-2/h1,4-8,10-11H,9H2,2H3/b19-18-.
What are the key properties of 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 383.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16852020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).