N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide

C21H18ClN3O3S3 — CID 2743921

IUPACN'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3S3/c22-15-5-1-13(2-6-15)19(26)24-25-20(27)17-12-31-18(23-17)11-28-16-7-3-14(4-8-16)21-29-9-10-30-21/h1-8,12,21H,9-11H2,(H,24,26)(H,25,27)
InChIKeyGKZMVBXTULJKHE-UHFFFAOYSA-N
MW492.05 g/mol
LogP4.93
Rot. Bonds6

About N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide

N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide (PubChem CID 2743921) has the molecular formula C21H18ClN3O3S3 and a molecular weight of 492.05 g/mol. Its IUPAC name is N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide
PubChem CID2743921
Molecular FormulaC21H18ClN3O3S3
Molecular Weight492.05 g/mol
Exact Mass491.02
IUPAC NameN'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3S3/c22-15-5-1-13(2-6-15)19(26)24-25-20(27)17-12-31-18(23-17)11-28-16-7-3-14(4-8-16)21-29-9-10-30-21/h1-8,12,21H,9-11H2,(H,24,26)(H,25,27)
InChIKeyGKZMVBXTULJKHE-UHFFFAOYSA-N
XLogP4.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide (CID 2743921) is N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide is O=C(NNC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is GKZMVBXTULJKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S3/c22-15-5-1-13(2-6-15)19(26)24-25-20(27)17-12-31-18(23-17)11-28-16-7-3-14(4-8-16)21-29-9-10-30-21/h1-8,12,21H,9-11H2,(H,24,26)(H,25,27).
What are the key properties of N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 492.05 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzoyl)-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 2743921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).