N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide

C18H15BrN4OS3 — CID 55886169

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)NCCNc1nc2ccccc2s1
InChIInChI=1S/C18H15BrN4OS3/c19-11-7-15(25-9-11)17-22-12(10-26-17)8-16(24)20-5-6-21-18-23-13-3-1-2-4-14(13)27-18/h1-4,7,9-10H,5-6,8H2,(H,20,24)(H,21,23)
InChIKeyLGRGUVHFQLAKGA-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.01
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide (PubChem CID 55886169) has the molecular formula C18H15BrN4OS3 and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide
PubChem CID55886169
Molecular FormulaC18H15BrN4OS3
Molecular Weight479.45 g/mol
Exact Mass477.96
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)NCCNc1nc2ccccc2s1
InChIInChI=1S/C18H15BrN4OS3/c19-11-7-15(25-9-11)17-22-12(10-26-17)8-16(24)20-5-6-21-18-23-13-3-1-2-4-14(13)27-18/h1-4,7,9-10H,5-6,8H2,(H,20,24)(H,21,23)
InChIKeyLGRGUVHFQLAKGA-UHFFFAOYSA-N
XLogP5.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55884605
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
CID 55884855
3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55856664
N'-[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 55857445
N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
CID 31766308
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56547054
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
propan-2-yl 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 56546933

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide (CID 55886169) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(-c2cc(Br)cs2)n1)NCCNc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is LGRGUVHFQLAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4OS3/c19-11-7-15(25-9-11)17-22-12(10-26-17)8-16(24)20-5-6-21-18-23-13-3-1-2-4-14(13)27-18/h1-4,7,9-10H,5-6,8H2,(H,20,24)(H,21,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 479.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 55886169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).