1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde

C13H12BrN3OS — CID 87217370

IUPAC1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde
SMILESNc1nc(Nc2ccc(Br)cc2)sc1C1(C=O)CC1
InChIInChI=1S/C13H12BrN3OS/c14-8-1-3-9(4-2-8)16-12-17-11(15)10(19-12)13(7-18)5-6-13/h1-4,7H,5-6,15H2,(H,16,17)
InChIKeyAERAIEOFYKEWPN-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde

1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde (PubChem CID 87217370) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde
PubChem CID87217370
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde
SMILESNc1nc(Nc2ccc(Br)cc2)sc1C1(C=O)CC1
InChIInChI=1S/C13H12BrN3OS/c14-8-1-3-9(4-2-8)16-12-17-11(15)10(19-12)13(7-18)5-6-13/h1-4,7H,5-6,15H2,(H,16,17)
InChIKeyAERAIEOFYKEWPN-UHFFFAOYSA-N
XLogP3.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285835
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349
4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 53387372
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
1-[4-amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]ethanone
CID 4778814
5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine
CID 43304451
N-(4-bromophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126054464
N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine
CID 10667644
[4-amino-2-(4-methylanilino)-1,3-thiazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 46285574
5-amino-N-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80616050
4-[(5-acetyl-4-amino-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 141008632
1-(4-bromophenyl)cyclohexane-1-carbaldehyde
CID 82133968

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde (CID 87217370) is 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde is Nc1nc(Nc2ccc(Br)cc2)sc1C1(C=O)CC1.
What is the InChIKey of 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde?
The InChIKey is AERAIEOFYKEWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c14-8-1-3-9(4-2-8)16-12-17-11(15)10(19-12)13(7-18)5-6-13/h1-4,7H,5-6,15H2,(H,16,17).
What are the key properties of 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde?
1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde has a molecular weight of 338.23 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 87217370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).