N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide

C21H19N3O4S2 — CID 31145776

IUPACN-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(OC)c3)s2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-3-11-23-30(26,27)19-9-7-16(8-10-19)20(25)24-21-22-14-18(29-21)13-15-5-4-6-17(12-15)28-2/h1,4-10,12,14,23H,11,13H2,2H3,(H,22,24,25)
InChIKeyLQOJJJNUTZOCEX-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.91
Rot. Bonds8

About N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 31145776) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID31145776
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(OC)c3)s2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-3-11-23-30(26,27)19-9-7-16(8-10-19)20(25)24-21-22-14-18(29-21)13-15-5-4-6-17(12-15)28-2/h1,4-10,12,14,23H,11,13H2,2H3,(H,22,24,25)
InChIKeyLQOJJJNUTZOCEX-UHFFFAOYSA-N
XLogP2.91
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 31145776) is N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(OC)c3)s2)cc1.
What is the InChIKey of N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is LQOJJJNUTZOCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-3-11-23-30(26,27)19-9-7-16(8-10-19)20(25)24-21-22-14-18(29-21)13-15-5-4-6-17(12-15)28-2/h1,4-10,12,14,23H,11,13H2,2H3,(H,22,24,25).
What are the key properties of N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 441.53 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 31145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).