N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

C16H11N3O3S2 — CID 4107928

IUPACN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)ccc21
InChIInChI=1S/C16H11N3O3S2/c1-3-8-18-11-5-4-10(2)9-13(11)24-16(18)17-15(20)12-6-7-14(23-12)19(21)22/h1,4-7,9H,8H2,2H3/b17-16-
InChIKeyIWSSXFHTKSQUJN-MSUUIHNZSA-N
MW357.42 g/mol
LogP3.36
Rot. Bonds3

About N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (PubChem CID 4107928) has the molecular formula C16H11N3O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
PubChem CID4107928
Molecular FormulaC16H11N3O3S2
Molecular Weight357.42 g/mol
Exact Mass357.02
IUPAC NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)ccc21
InChIInChI=1S/C16H11N3O3S2/c1-3-8-18-11-5-4-10(2)9-13(11)24-16(18)17-15(20)12-6-7-14(23-12)19(21)22/h1,4-7,9H,8H2,2H3/b17-16-
InChIKeyIWSSXFHTKSQUJN-MSUUIHNZSA-N
XLogP3.36
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.36
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

N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 2151338
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7524965
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
CID 43945756
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3293382
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 4551079
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (CID 4107928) is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)ccc21.
What is the InChIKey of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The InChIKey is IWSSXFHTKSQUJN-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H11N3O3S2/c1-3-8-18-11-5-4-10(2)9-13(11)24-16(18)17-15(20)12-6-7-14(23-12)19(21)22/h1,4-7,9H,8H2,2H3/b17-16-.
What are the key properties of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4107928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).