3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C19H16N2OS — CID 3562348

IUPAC3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccccc21
InChIInChI=1S/C19H16N2OS/c1-4-11-21-16-7-5-6-8-17(16)23-19(21)20-18(22)15-10-9-13(2)14(3)12-15/h1,5-10,12H,11H2,2-3H3/b20-19-
InChIKeyGYKRUGMDKQXCBC-VXPUYCOJSA-N
MW320.42 g/mol
LogP3.69
Rot. Bonds2

About 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3562348) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3562348
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC Name3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccccc21
InChIInChI=1S/C19H16N2OS/c1-4-11-21-16-7-5-6-8-17(16)23-19(21)20-18(22)15-10-9-13(2)14(3)12-15/h1,5-10,12H,11H2,2-3H3/b20-19-
InChIKeyGYKRUGMDKQXCBC-VXPUYCOJSA-N
XLogP3.69
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980052
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4107585
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 4099448
4-acetyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697736
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880087
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459
4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043797
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3562348) is 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccccc21.
What is the InChIKey of 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is GYKRUGMDKQXCBC-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H16N2OS/c1-4-11-21-16-7-5-6-8-17(16)23-19(21)20-18(22)15-10-9-13(2)14(3)12-15/h1,5-10,12H,11H2,2-3H3/b20-19-.
What are the key properties of 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 320.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3562348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).