N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide

C17H11BrN4O3S — CID 46524293

IUPACN'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1cc(Br)c[nH]1
InChIInChI=1S/C17H11BrN4O3S/c18-9-7-11(19-8-9)15(23)21-22-16(24)12-5-6-13(25-12)17-20-10-3-1-2-4-14(10)26-17/h1-8,19H,(H,21,23)(H,22,24)
InChIKeyDLYWBWISHGQCEK-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.72
Rot. Bonds3

About N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide

N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide (PubChem CID 46524293) has the molecular formula C17H11BrN4O3S and a molecular weight of 431.27 g/mol. Its IUPAC name is N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide
PubChem CID46524293
Molecular FormulaC17H11BrN4O3S
Molecular Weight431.27 g/mol
Exact Mass429.97
IUPAC NameN'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1cc(Br)c[nH]1
InChIInChI=1S/C17H11BrN4O3S/c18-9-7-11(19-8-9)15(23)21-22-16(24)12-5-6-13(25-12)17-20-10-3-1-2-4-14(10)26-17/h1-8,19H,(H,21,23)(H,22,24)
InChIKeyDLYWBWISHGQCEK-UHFFFAOYSA-N
XLogP3.72
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548782
5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
5-(1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)furan-2-carboxamide
CID 55329409
5-(1,3-benzothiazol-2-yl)-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93255813
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983369
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
5-(1,3-benzothiazol-2-yl)-N-(4-chloro-2-fluorophenyl)furan-2-carboxamide
CID 9077612
5-(1,3-benzothiazol-2-yl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 60572100
5-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylpiperidin-1-yl)furan-2-carboxamide
CID 4877165
methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
CID 134014872
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969

Frequently Asked Questions

What is the IUPAC name of N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide (CID 46524293) is N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide is O=C(NNC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1cc(Br)c[nH]1.
What is the InChIKey of N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide?
The InChIKey is DLYWBWISHGQCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O3S/c18-9-7-11(19-8-9)15(23)21-22-16(24)12-5-6-13(25-12)17-20-10-3-1-2-4-14(10)26-17/h1-8,19H,(H,21,23)(H,22,24).
What are the key properties of N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide?
N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide has a molecular weight of 431.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 46524293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).