3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide

C22H19N3O3S2 — CID 30291084

IUPAC3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide
SMILESCc1nc(CSc2ccc(C(=O)NNC(=O)c3oc4ccccc4c3C)cc2)cs1
InChIInChI=1S/C22H19N3O3S2/c1-13-18-5-3-4-6-19(18)28-20(13)22(27)25-24-21(26)15-7-9-17(10-8-15)30-12-16-11-29-14(2)23-16/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyRKTMWGUQUCXWHK-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.87
Rot. Bonds5

About 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide

3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide (PubChem CID 30291084) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide
PubChem CID30291084
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide
SMILESCc1nc(CSc2ccc(C(=O)NNC(=O)c3oc4ccccc4c3C)cc2)cs1
InChIInChI=1S/C22H19N3O3S2/c1-13-18-5-3-4-6-19(18)28-20(13)22(27)25-24-21(26)15-7-9-17(10-8-15)30-12-16-11-29-14(2)23-16/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyRKTMWGUQUCXWHK-UHFFFAOYSA-N
XLogP4.87
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide (CID 30291084) is 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide is Cc1nc(CSc2ccc(C(=O)NNC(=O)c3oc4ccccc4c3C)cc2)cs1.
What is the InChIKey of 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is RKTMWGUQUCXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-13-18-5-3-4-6-19(18)28-20(13)22(27)25-24-21(26)15-7-9-17(10-8-15)30-12-16-11-29-14(2)23-16/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide?
3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 437.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 30291084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).