N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide

C18H18N4O3S — CID 18280901

IUPACN'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CNc2nc3ccccc3s2)ccc1C
InChIInChI=1S/C18H18N4O3S/c1-11-7-8-12(9-14(11)25-2)17(24)22-21-16(23)10-19-18-20-13-5-3-4-6-15(13)26-18/h3-9H,10H2,1-2H3,(H,19,20)(H,21,23)(H,22,24)
InChIKeyBXXACNWSURGYLD-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.49
Rot. Bonds5

About N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide

N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide (PubChem CID 18280901) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
PubChem CID18280901
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CNc2nc3ccccc3s2)ccc1C
InChIInChI=1S/C18H18N4O3S/c1-11-7-8-12(9-14(11)25-2)17(24)22-21-16(23)10-19-18-20-13-5-3-4-6-15(13)26-18/h3-9H,10H2,1-2H3,(H,19,20)(H,21,23)(H,22,24)
InChIKeyBXXACNWSURGYLD-UHFFFAOYSA-N
XLogP2.49
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3,5-dichloro-4-methoxybenzohydrazide
CID 16580030
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9031304
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-2-[(4-chlorophenyl)methoxy]benzohydrazide
CID 16580026
N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16601186
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-(methoxymethyl)-1-benzofuran-2-carbohydrazide
CID 16613209
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
CID 9031104
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 2676970
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
CID 25443132
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 25442490

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide?
The IUPAC name of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide (CID 18280901) is N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide is COc1cc(C(=O)NNC(=O)CNc2nc3ccccc3s2)ccc1C.
What is the InChIKey of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide?
The InChIKey is BXXACNWSURGYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-7-8-12(9-14(11)25-2)17(24)22-21-16(23)10-19-18-20-13-5-3-4-6-15(13)26-18/h3-9H,10H2,1-2H3,(H,19,20)(H,21,23)(H,22,24).
What are the key properties of N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide?
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide has a molecular weight of 370.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide is sourced from PubChem (CID 18280901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).