N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C13H12BrN3OS — CID 2337797

IUPACN-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NN=Cc2ccc(Br)cc2)s1
InChIInChI=1S/C13H12BrN3OS/c1-8-12(19-9(2)16-8)13(18)17-15-7-10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H,17,18)
InChIKeyJKAYEOCUSVWZES-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.29
Rot. Bonds3

About N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 2337797) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID2337797
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC NameN-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NN=Cc2ccc(Br)cc2)s1
InChIInChI=1S/C13H12BrN3OS/c1-8-12(19-9(2)16-8)13(18)17-15-7-10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H,17,18)
InChIKeyJKAYEOCUSVWZES-UHFFFAOYSA-N
XLogP3.29
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 136732798
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110337729
[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110341092
2-amino-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 136702168
N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110339735
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110339897
2-acetamido-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 24939056
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
2,4-dimethyl-N-[[(E)-3-phenylprop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
CID 110337024
2-amino-4-methyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 5398429
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 136727629
N-[2-(4-bromophenyl)propan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 39615200

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 2337797) is N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)NN=Cc2ccc(Br)cc2)s1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is JKAYEOCUSVWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-8-12(19-9(2)16-8)13(18)17-15-7-10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H,17,18).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 338.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2337797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).