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

C20H16ClN3O3S2 — CID 35804874

IUPACN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H16ClN3O3S2/c1-2-11-23-29(26,27)17-9-7-14(8-10-17)19(25)24-20-22-13-16(28-20)12-15-5-3-4-6-18(15)21/h1,3-10,13,23H,11-12H2,(H,22,24,25)
InChIKeyGIMCSNLLPPGMDJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.55
Rot. Bonds7

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 35804874) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID35804874
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H16ClN3O3S2/c1-2-11-23-29(26,27)17-9-7-14(8-10-17)19(25)24-20-22-13-16(28-20)12-15-5-3-4-6-18(15)21/h1,3-10,13,23H,11-12H2,(H,22,24,25)
InChIKeyGIMCSNLLPPGMDJ-UHFFFAOYSA-N
XLogP3.55
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.55
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-(5-methyl-1,3-thiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804829
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(methanesulfonamido)benzamide
CID 46510170
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(ethylsulfamoyl)benzamide
CID 33293504
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 46511635
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-phenoxybenzamide
CID 16651562
4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 29363584
N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804492
3-acetamido-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 36782312
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 55480337
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoacetamide
CID 2068778
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]dibenzofuran-2-carboxamide
CID 18876171
2-chloro-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4969221

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 35804874) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is GIMCSNLLPPGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-2-11-23-29(26,27)17-9-7-14(8-10-17)19(25)24-20-22-13-16(28-20)12-15-5-3-4-6-18(15)21/h1,3-10,13,23H,11-12H2,(H,22,24,25).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 445.95 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 35804874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).