2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide

C18H11BrN4O3S2 — CID 167868927

IUPAC2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide
SMILESO=C(NNc1nc2ccc(Br)cc2s1)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H11BrN4O3S2/c19-10-2-3-11-14(6-10)28-18(21-11)23-22-16(24)15-7-20-17(27-15)9-1-4-12-13(5-9)26-8-25-12/h1-7H,8H2,(H,21,23)(H,22,24)
InChIKeyYILNUKQGLKWRTO-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.67
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide

2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide (PubChem CID 167868927) has the molecular formula C18H11BrN4O3S2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide
PubChem CID167868927
Molecular FormulaC18H11BrN4O3S2
Molecular Weight475.35 g/mol
Exact Mass473.95
IUPAC Name2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide
SMILESO=C(NNc1nc2ccc(Br)cc2s1)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H11BrN4O3S2/c19-10-2-3-11-14(6-10)28-18(21-11)23-22-16(24)15-7-20-17(27-15)9-1-4-12-13(5-9)26-8-25-12/h1-7H,8H2,(H,21,23)(H,22,24)
InChIKeyYILNUKQGLKWRTO-UHFFFAOYSA-N
XLogP4.67
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide (CID 167868927) is 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide is O=C(NNc1nc2ccc(Br)cc2s1)c1cnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide?
The InChIKey is YILNUKQGLKWRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O3S2/c19-10-2-3-11-14(6-10)28-18(21-11)23-22-16(24)15-7-20-17(27-15)9-1-4-12-13(5-9)26-8-25-12/h1-7H,8H2,(H,21,23)(H,22,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide?
2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide has a molecular weight of 475.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 167868927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).