N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide

C19H15BrN4O2S — CID 91680985

IUPACN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1cc(Br)c2nc(NN)sc2c1
InChIInChI=1S/C19H15BrN4O2S/c1-26-15-7-11-5-3-2-4-10(11)6-13(15)18(25)22-12-8-14(20)17-16(9-12)27-19(23-17)24-21/h2-9H,21H2,1H3,(H,22,25)(H,23,24)
InChIKeyIDSRDOHQUFRDSO-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.76
Rot. Bonds4

About N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide

N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide (PubChem CID 91680985) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide
PubChem CID91680985
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC NameN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1cc(Br)c2nc(NN)sc2c1
InChIInChI=1S/C19H15BrN4O2S/c1-26-15-7-11-5-3-2-4-10(11)6-13(15)18(25)22-12-8-14(20)17-16(9-12)27-19(23-17)24-21/h2-9H,21H2,1H3,(H,22,25)(H,23,24)
InChIKeyIDSRDOHQUFRDSO-UHFFFAOYSA-N
XLogP4.76
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide (CID 91680985) is N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)Nc1cc(Br)c2nc(NN)sc2c1.
What is the InChIKey of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide?
The InChIKey is IDSRDOHQUFRDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-26-15-7-11-5-3-2-4-10(11)6-13(15)18(25)22-12-8-14(20)17-16(9-12)27-19(23-17)24-21/h2-9H,21H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide?
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide has a molecular weight of 443.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 91680985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).