N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide

C14H11BrN4OS — CID 8983369

IUPACN-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C14H11BrN4OS/c1-8(14-17-10-4-2-3-5-12(10)21-14)18-19-13(20)11-6-9(15)7-16-11/h2-7,16H,1H3,(H,19,20)/b18-8-
InChIKeyBNIWSFVKKDFPEB-LSCVHKIXSA-N
MW363.24 g/mol
LogP3.54
Rot. Bonds3

About N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide

N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 8983369) has the molecular formula C14H11BrN4OS and a molecular weight of 363.24 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID8983369
Molecular FormulaC14H11BrN4OS
Molecular Weight363.24 g/mol
Exact Mass361.98
IUPAC NameN-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C14H11BrN4OS/c1-8(14-17-10-4-2-3-5-12(10)21-14)18-19-13(20)11-6-9(15)7-16-11/h2-7,16H,1H3,(H,19,20)/b18-8-
InChIKeyBNIWSFVKKDFPEB-LSCVHKIXSA-N
XLogP3.54
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
4-bromo-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982662
N'-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-N-propan-2-yloxamide
CID 9352069
N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide
CID 46524293
4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982965
4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982702
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030305
4-bromo-N-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-pyrrole-2-carboxamide
CID 8983406
2-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135739401
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135846609
4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 75535292

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide (CID 8983369) is N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide is C/C(=N/NC(=O)c1cc(Br)c[nH]1)c1nc2ccccc2s1.
What is the InChIKey of N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is BNIWSFVKKDFPEB-LSCVHKIXSA-N. The full InChI is InChI=1S/C14H11BrN4OS/c1-8(14-17-10-4-2-3-5-12(10)21-14)18-19-13(20)11-6-9(15)7-16-11/h2-7,16H,1H3,(H,19,20)/b18-8-.
What are the key properties of N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 363.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8983369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).