2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C16H14ClN5O3S3 — CID 15944893

IUPAC2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C16H14ClN5O3S3/c1-9-7-26-14(18-9)20-13(24)8-27-16-22-21-15(28-16)19-12(23)6-25-11-4-2-10(17)3-5-11/h2-5,7H,6,8H2,1H3,(H,18,20,24)(H,19,21,23)
InChIKeyOLLNJMJUJHBUCV-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.70
Rot. Bonds8

About 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 15944893) has the molecular formula C16H14ClN5O3S3 and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID15944893
Molecular FormulaC16H14ClN5O3S3
Molecular Weight455.97 g/mol
Exact Mass454.99
IUPAC Name2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C16H14ClN5O3S3/c1-9-7-26-14(18-9)20-13(24)8-27-16-22-21-15(28-16)19-12(23)6-25-11-4-2-10(17)3-5-11/h2-5,7H,6,8H2,1H3,(H,18,20,24)(H,19,21,23)
InChIKeyOLLNJMJUJHBUCV-UHFFFAOYSA-N
XLogP3.70
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 15944893) is 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is Cc1csc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is OLLNJMJUJHBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3S3/c1-9-7-26-14(18-9)20-13(24)8-27-16-22-21-15(28-16)19-12(23)6-25-11-4-2-10(17)3-5-11/h2-5,7H,6,8H2,1H3,(H,18,20,24)(H,19,21,23).
What are the key properties of 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 455.97 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 15944893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).