N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide

C17H13N3O3S2 — CID 35804492

IUPACN-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H13N3O3S2/c1-2-11-18-25(22,23)13-9-7-12(8-10-13)16(21)20-17-19-14-5-3-4-6-15(14)24-17/h1,3-10,18H,11H2,(H,19,20,21)
InChIKeyZREIKYINDKMMHE-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.46
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 35804492) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID35804492
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H13N3O3S2/c1-2-11-18-25(22,23)13-9-7-12(8-10-13)16(21)20-17-19-14-5-3-4-6-15(14)24-17/h1,3-10,18H,11H2,(H,19,20,21)
InChIKeyZREIKYINDKMMHE-UHFFFAOYSA-N
XLogP2.46
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277
N-(1,3-benzothiazol-2-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 35998693
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
N-(5-methyl-1,3-thiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804829
N-(5-propyl-1,3,4-thiadiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55540564
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804874
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46527381
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(2-fluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314164
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
CID 7578996
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide (CID 35804492) is N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is ZREIKYINDKMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-2-11-18-25(22,23)13-9-7-12(8-10-13)16(21)20-17-19-14-5-3-4-6-15(14)24-17/h1,3-10,18H,11H2,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 371.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 35804492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).