5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide

C14H11BrN4OS — CID 86769945

IUPAC5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
SMILESCn1/c(=N/NC(=O)c2cncc(Br)c2)sc2ccccc21
InChIInChI=1S/C14H11BrN4OS/c1-19-11-4-2-3-5-12(11)21-14(19)18-17-13(20)9-6-10(15)8-16-7-9/h2-8H,1H3,(H,17,20)/b18-14-
InChIKeyGMXCBWZQHMRMHE-JXAWBTAJSA-N
MW363.24 g/mol
LogP2.64
Rot. Bonds2

About 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide

5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide (PubChem CID 86769945) has the molecular formula C14H11BrN4OS and a molecular weight of 363.24 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
PubChem CID86769945
Molecular FormulaC14H11BrN4OS
Molecular Weight363.24 g/mol
Exact Mass361.98
IUPAC Name5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
SMILESCn1/c(=N/NC(=O)c2cncc(Br)c2)sc2ccccc21
InChIInChI=1S/C14H11BrN4OS/c1-19-11-4-2-3-5-12(11)21-14(19)18-17-13(20)9-6-10(15)8-16-7-9/h2-8H,1H3,(H,17,20)/b18-14-
InChIKeyGMXCBWZQHMRMHE-JXAWBTAJSA-N
XLogP2.64
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide (CID 86769945) is 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide is Cn1/c(=N/NC(=O)c2cncc(Br)c2)sc2ccccc21.
What is the InChIKey of 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide?
The InChIKey is GMXCBWZQHMRMHE-JXAWBTAJSA-N. The full InChI is InChI=1S/C14H11BrN4OS/c1-19-11-4-2-3-5-12(11)21-14(19)18-17-13(20)9-6-10(15)8-16-7-9/h2-8H,1H3,(H,17,20)/b18-14-.
What are the key properties of 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide?
5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide has a molecular weight of 363.24 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide is sourced from PubChem (CID 86769945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).