N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide

C16H14N4O2S2 — CID 43945815

IUPACN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2snnc2C)sc2cc(OCC)ccc21
InChIInChI=1S/C16H14N4O2S2/c1-4-8-20-12-7-6-11(22-5-2)9-13(12)23-16(20)17-15(21)14-10(3)18-19-24-14/h1,6-7,9H,5,8H2,2-3H3/b17-16-
InChIKeyPNKASFGZDZBQCE-MSUUIHNZSA-N
MW358.45 g/mol
LogP2.64
Rot. Bonds4

About N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide (PubChem CID 43945815) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide
PubChem CID43945815
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2snnc2C)sc2cc(OCC)ccc21
InChIInChI=1S/C16H14N4O2S2/c1-4-8-20-12-7-6-11(22-5-2)9-13(12)23-16(20)17-15(21)14-10(3)18-19-24-14/h1,6-7,9H,5,8H2,2-3H3/b17-16-
InChIKeyPNKASFGZDZBQCE-MSUUIHNZSA-N
XLogP2.64
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiadiazole-5-carboxamide
CID 43945653
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880094
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4123909
2,5-dichloro-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4066731
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 3301758
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 3345851
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43945246
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945258
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912518
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
CID 43945827
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044195

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide (CID 43945815) is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide is C#CCn1/c(=N/C(=O)c2snnc2C)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide?
The InChIKey is PNKASFGZDZBQCE-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-4-8-20-12-7-6-11(22-5-2)9-13(12)23-16(20)17-15(21)14-10(3)18-19-24-14/h1,6-7,9H,5,8H2,2-3H3/b17-16-.
What are the key properties of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide?
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 43945815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).