2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H14ClN5O2S2 — CID 3239446

IUPAC2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClN5O2S2/c19-11-4-3-5-12(8-11)24-16(21-22-17(24)27-10-15(20)25)9-23-13-6-1-2-7-14(13)28-18(23)26/h1-8H,9-10H2,(H2,20,25)
InChIKeyAEFAEYKBOOODTA-UHFFFAOYSA-N
MW431.93 g/mol
LogP2.92
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3239446) has the molecular formula C18H14ClN5O2S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3239446
Molecular FormulaC18H14ClN5O2S2
Molecular Weight431.93 g/mol
Exact Mass431.03
IUPAC Name2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClN5O2S2/c19-11-4-3-5-12(8-11)24-16(21-22-17(24)27-10-15(20)25)9-23-13-6-1-2-7-14(13)28-18(23)26/h1-8H,9-10H2,(H2,20,25)
InChIKeyAEFAEYKBOOODTA-UHFFFAOYSA-N
XLogP2.92
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3239446) is 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AEFAEYKBOOODTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S2/c19-11-4-3-5-12(8-11)24-16(21-22-17(24)27-10-15(20)25)9-23-13-6-1-2-7-14(13)28-18(23)26/h1-8H,9-10H2,(H2,20,25).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.93 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3239446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).