N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

C21H20N2O3S2 — CID 40700113

IUPACN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O3S2/c1-5-12-23-18-11-6-15(4)13-19(18)27-21(23)22-20(24)16-7-9-17(10-8-16)28(25,26)14(2)3/h1,6-11,13-14H,12H2,2-4H3/b22-21-
InChIKeyHDBSSEPVZDLJRY-DQRAZIAOSA-N
MW412.54 g/mol
LogP3.57
Rot. Bonds4

About N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (PubChem CID 40700113) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
PubChem CID40700113
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O3S2/c1-5-12-23-18-11-6-15(4)13-19(18)27-21(23)22-20(24)16-7-9-17(10-8-16)28(25,26)14(2)3/h1,6-11,13-14H,12H2,2-4H3/b22-21-
InChIKeyHDBSSEPVZDLJRY-DQRAZIAOSA-N
XLogP3.57
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149037
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4638313
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3307078
methyl 2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 16838252
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044187
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149159
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148807
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
CID 41148246
3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3561451
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-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (CID 40700113) is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C)ccc21.
What is the InChIKey of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The InChIKey is HDBSSEPVZDLJRY-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-5-12-23-18-11-6-15(4)13-19(18)27-21(23)22-20(24)16-7-9-17(10-8-16)28(25,26)14(2)3/h1,6-11,13-14H,12H2,2-4H3/b22-21-.
What are the key properties of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 412.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 40700113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).