N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C18H14N4OS3 — CID 1281370

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1
InChIInChI=1S/C18H14N4OS3/c1-11-21-22-18(25-11)24-10-16(23)19-13-8-6-12(7-9-13)17-20-14-4-2-3-5-15(14)26-17/h2-9H,10H2,1H3,(H,19,23)
InChIKeyXJLOPESLGPYBCK-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.85
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 1281370) has the molecular formula C18H14N4OS3 and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID1281370
Molecular FormulaC18H14N4OS3
Molecular Weight398.54 g/mol
Exact Mass398.03
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1
InChIInChI=1S/C18H14N4OS3/c1-11-21-22-18(25-11)24-10-16(23)19-13-8-6-12(7-9-13)17-20-14-4-2-3-5-15(14)26-17/h2-9H,10H2,1H3,(H,19,23)
InChIKeyXJLOPESLGPYBCK-UHFFFAOYSA-N
XLogP4.85
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 1281370) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is XJLOPESLGPYBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS3/c1-11-21-22-18(25-11)24-10-16(23)19-13-8-6-12(7-9-13)17-20-14-4-2-3-5-15(14)26-17/h2-9H,10H2,1H3,(H,19,23).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 398.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1281370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).