N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide

C20H18N4O4S — CID 16613209

IUPACN'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide
SMILESCOCc1c(C(=O)NNC(=O)CNc2nc3ccccc3s2)oc2ccccc12
InChIInChI=1S/C20H18N4O4S/c1-27-11-13-12-6-2-4-8-15(12)28-18(13)19(26)24-23-17(25)10-21-20-22-14-7-3-5-9-16(14)29-20/h2-9H,10-11H2,1H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyBPSFDNLLXCRTQF-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.06
Rot. Bonds6

About N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide

N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide (PubChem CID 16613209) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide
PubChem CID16613209
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide
SMILESCOCc1c(C(=O)NNC(=O)CNc2nc3ccccc3s2)oc2ccccc12
InChIInChI=1S/C20H18N4O4S/c1-27-11-13-12-6-2-4-8-15(12)28-18(13)19(26)24-23-17(25)10-21-20-22-14-7-3-5-9-16(14)29-20/h2-9H,10-11H2,1H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyBPSFDNLLXCRTQF-UHFFFAOYSA-N
XLogP3.06
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 18274142
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3,5-dichloro-4-methoxybenzohydrazide
CID 16580030
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
CID 18280901
3-(methoxymethyl)-N'-[2-(3-methylphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 51146445
N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135
3-(methoxymethyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 55807334
3-(methoxymethyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 2524123
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7919912
3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9089939
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551102
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-5-phenyl-1H-pyrazole-4-carbohydrazide
CID 24684526
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-2-[(4-chlorophenyl)methoxy]benzohydrazide
CID 16580026

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide (CID 16613209) is N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide is COCc1c(C(=O)NNC(=O)CNc2nc3ccccc3s2)oc2ccccc12.
What is the InChIKey of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is BPSFDNLLXCRTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-27-11-13-12-6-2-4-8-15(12)28-18(13)19(26)24-23-17(25)10-21-20-22-14-7-3-5-9-16(14)29-20/h2-9H,10-11H2,1H3,(H,21,22)(H,23,25)(H,24,26).
What are the key properties of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide?
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 410.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 16613209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).