[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone

C17H13BrClN3OS — CID 46285848

IUPAC[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
SMILESCc1cc(Cl)ccc1Nc1nc(N)c(C(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C17H13BrClN3OS/c1-9-7-12(19)5-6-13(9)21-17-22-16(20)15(24-17)14(23)10-3-2-4-11(18)8-10/h2-8H,20H2,1H3,(H,21,22)
InChIKeyOSNRAPISWALAQK-UHFFFAOYSA-N
MW422.74 g/mol
LogP5.42
Rot. Bonds4

About [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone

[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone (PubChem CID 46285848) has the molecular formula C17H13BrClN3OS and a molecular weight of 422.74 g/mol. Its IUPAC name is [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
PubChem CID46285848
Molecular FormulaC17H13BrClN3OS
Molecular Weight422.74 g/mol
Exact Mass420.97
IUPAC Name[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
SMILESCc1cc(Cl)ccc1Nc1nc(N)c(C(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C17H13BrClN3OS/c1-9-7-12(19)5-6-13(9)21-17-22-16(20)15(24-17)14(23)10-3-2-4-11(18)8-10/h2-8H,20H2,1H3,(H,21,22)
InChIKeyOSNRAPISWALAQK-UHFFFAOYSA-N
XLogP5.42
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The IUPAC name of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone (CID 46285848) is [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone is Cc1cc(Cl)ccc1Nc1nc(N)c(C(=O)c2cccc(Br)c2)s1.
What is the InChIKey of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The InChIKey is OSNRAPISWALAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3OS/c1-9-7-12(19)5-6-13(9)21-17-22-16(20)15(24-17)14(23)10-3-2-4-11(18)8-10/h2-8H,20H2,1H3,(H,21,22).
What are the key properties of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone has a molecular weight of 422.74 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone is sourced from PubChem (CID 46285848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).