5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C14H9BrClN5O2S3 — CID 3485457

IUPAC5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)Nc1nccs1
InChIInChI=1S/C14H9BrClN5O2S3/c15-7-1-2-9(16)8(5-7)11(23)19-13-20-21-14(26-13)25-6-10(22)18-12-17-3-4-24-12/h1-5H,6H2,(H,17,18,22)(H,19,20,23)
InChIKeyGJVCIUGWZAJCPZ-UHFFFAOYSA-N
MW490.82 g/mol
LogP4.39
Rot. Bonds6

About 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3485457) has the molecular formula C14H9BrClN5O2S3 and a molecular weight of 490.82 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3485457
Molecular FormulaC14H9BrClN5O2S3
Molecular Weight490.82 g/mol
Exact Mass488.88
IUPAC Name5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)Nc1nccs1
InChIInChI=1S/C14H9BrClN5O2S3/c15-7-1-2-9(16)8(5-7)11(23)19-13-20-21-14(26-13)25-6-10(22)18-12-17-3-4-24-12/h1-5H,6H2,(H,17,18,22)(H,19,20,23)
InChIKeyGJVCIUGWZAJCPZ-UHFFFAOYSA-N
XLogP4.39
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.82
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 3485457) is 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)Nc1nccs1.
What is the InChIKey of 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GJVCIUGWZAJCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN5O2S3/c15-7-1-2-9(16)8(5-7)11(23)19-13-20-21-14(26-13)25-6-10(22)18-12-17-3-4-24-12/h1-5H,6H2,(H,17,18,22)(H,19,20,23).
What are the key properties of 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 490.82 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3485457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).