(E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine

C15H13BrN4S — CID 135519944

IUPAC(E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C15H13BrN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,18H,1H3/b17-15-,19-9+
InChIKeyODAWGKHQYLMFEO-GSICKLFPSA-N
MW361.27 g/mol
LogP3.72
Rot. Bonds3

About (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine

(E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 135519944) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID135519944
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name(E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C15H13BrN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,18H,1H3/b17-15-,19-9+
InChIKeyODAWGKHQYLMFEO-GSICKLFPSA-N
XLogP3.72
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-2-methylimino-N-[(Z)-2-pyrrolylidenemethyl]-3-thiazolamine
CID 135439852
(E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 135676107
(E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 135691174
N-allyl-4-(2-bromophenyl)-3-[(E)-2-pyridylmethyleneamino]thiazol-2-imine
CID 6906373
(2Z)-2-[(2-bromophenyl)-(1H-pyrrol-2-yl)methylidene]pyrrole
CID 73356806
(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine
CID 135678953
4-(2-fluorophenyl)-N-methyl-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2451437
2-(2-bromophenyl)-1H-pyrrole
CID 57266902
4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2365294
(Z)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(Z)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 5676669
(E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6902613
4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
CID 23968085

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (CID 135519944) is (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1.
What is the InChIKey of (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is ODAWGKHQYLMFEO-GSICKLFPSA-N. The full InChI is InChI=1S/C15H13BrN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,18H,1H3/b17-15-,19-9+.
What are the key properties of (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 361.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 135519944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).