2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide

C14H9BrN4O3S3 — CID 3982979

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H9BrN4O3S3/c15-9-3-1-8(2-4-9)10-6-23-14(17-10)24-7-11(20)18-13-16-5-12(25-13)19(21)22/h1-6H,7H2,(H,16,18,20)
InChIKeyPXZZFOIFQIALCA-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.67
Rot. Bonds6

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide (PubChem CID 3982979) has the molecular formula C14H9BrN4O3S3 and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
PubChem CID3982979
Molecular FormulaC14H9BrN4O3S3
Molecular Weight457.36 g/mol
Exact Mass455.90
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H9BrN4O3S3/c15-9-3-1-8(2-4-9)10-6-23-14(17-10)24-7-11(20)18-13-16-5-12(25-13)19(21)22/h1-6H,7H2,(H,16,18,20)
InChIKeyPXZZFOIFQIALCA-UHFFFAOYSA-N
XLogP4.67
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4239700
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3677104
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3251922
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4617531
sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole
CID 126460340
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4243160
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4673533
N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide
CID 141478397
2-(1-methylimidazol-2-yl)sulfanyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 593328

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide (CID 3982979) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide is O=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The InChIKey is PXZZFOIFQIALCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O3S3/c15-9-3-1-8(2-4-9)10-6-23-14(17-10)24-7-11(20)18-13-16-5-12(25-13)19(21)22/h1-6H,7H2,(H,16,18,20).
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide has a molecular weight of 457.36 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3982979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).