2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

C15H12ClN3O3S2 — CID 2542664

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccco1
InChIInChI=1S/C15H12ClN3O3S2/c16-9-3-4-12-11(6-9)18-15(24-12)23-8-13(20)19-14(21)17-7-10-2-1-5-22-10/h1-6H,7-8H2,(H2,17,19,20,21)
InChIKeyXCQBXJQLQHCUFY-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.66
Rot. Bonds5

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (PubChem CID 2542664) has the molecular formula C15H12ClN3O3S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
PubChem CID2542664
Molecular FormulaC15H12ClN3O3S2
Molecular Weight381.87 g/mol
Exact Mass381.00
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccco1
InChIInChI=1S/C15H12ClN3O3S2/c16-9-3-4-12-11(6-9)18-15(24-12)23-8-13(20)19-14(21)17-7-10-2-1-5-22-10/h1-6H,7-8H2,(H2,17,19,20,21)
InChIKeyXCQBXJQLQHCUFY-UHFFFAOYSA-N
XLogP3.66
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (CID 2542664) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccco1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The InChIKey is XCQBXJQLQHCUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S2/c16-9-3-4-12-11(6-9)18-15(24-12)23-8-13(20)19-14(21)17-7-10-2-1-5-22-10/h1-6H,7-8H2,(H2,17,19,20,21).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide has a molecular weight of 381.87 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 2542664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).