N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

C21H16Br2N4O2S2 — CID 2230788

IUPACN-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(Br)c(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c(Br)c1
InChIInChI=1S/C21H16Br2N4O2S2/c1-11-18(31-21(24-11)27-19(28)12-6-4-3-5-7-12)16-10-30-20(25-16)26-17-14(22)8-13(29-2)9-15(17)23/h3-10H,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyBFAZZENNSRWOTE-UHFFFAOYSA-N
MW580.33 g/mol
LogP7.10
Rot. Bonds6

About N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 2230788) has the molecular formula C21H16Br2N4O2S2 and a molecular weight of 580.33 g/mol. Its IUPAC name is N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID2230788
Molecular FormulaC21H16Br2N4O2S2
Molecular Weight580.33 g/mol
Exact Mass577.91
IUPAC NameN-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(Br)c(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c(Br)c1
InChIInChI=1S/C21H16Br2N4O2S2/c1-11-18(31-21(24-11)27-19(28)12-6-4-3-5-7-12)16-10-30-20(25-16)26-17-14(22)8-13(29-2)9-15(17)23/h3-10H,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyBFAZZENNSRWOTE-UHFFFAOYSA-N
XLogP7.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.33
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide (CID 2230788) is N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide is COc1cc(Br)c(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c(Br)c1.
What is the InChIKey of N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is BFAZZENNSRWOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N4O2S2/c1-11-18(31-21(24-11)27-19(28)12-6-4-3-5-7-12)16-10-30-20(25-16)26-17-14(22)8-13(29-2)9-15(17)23/h3-10H,1-2H3,(H,25,26)(H,24,27,28).
What are the key properties of N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 580.33 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-dibromo-4-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2230788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).