5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C17H14N4OS3 — CID 2559145

IUPAC5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(Nc2nnc(SCc3nc4ccccc4s3)s2)c1
InChIInChI=1S/C17H14N4OS3/c1-22-12-6-4-5-11(9-12)18-16-20-21-17(25-16)23-10-15-19-13-7-2-3-8-14(13)24-15/h2-9H,10H2,1H3,(H,18,20)
InChIKeyOPLPAIPEJZQTSJ-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.19
Rot. Bonds6

About 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2559145) has the molecular formula C17H14N4OS3 and a molecular weight of 386.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID2559145
Molecular FormulaC17H14N4OS3
Molecular Weight386.53 g/mol
Exact Mass386.03
IUPAC Name5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(Nc2nnc(SCc3nc4ccccc4s3)s2)c1
InChIInChI=1S/C17H14N4OS3/c1-22-12-6-4-5-11(9-12)18-16-20-21-17(25-16)23-10-15-19-13-7-2-3-8-14(13)24-15/h2-9H,10H2,1H3,(H,18,20)
InChIKeyOPLPAIPEJZQTSJ-UHFFFAOYSA-N
XLogP5.19
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

5-Methoxy-2-benzothiazolamine
CID 41055
6-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086349
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1585282
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2166682
N-(3-Methoxyphenyl)-2-benzothiazolamine
CID 694151
N~2~-(3-methoxyphenyl)-4'-methyl-4,5'-bi-1,3-thiazole-2,2'-diamine
CID 973077
2-[[1-(2-Ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2613788
(2',4'-Dimethyl-[4,5']bithiazolyl-2-yl)-(3-methoxy-phenyl)-amine
CID 2215751
2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 1175519
6-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 2194224
2-[[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2617687
4-[(5-Methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-1-phenyl-1,3,5-triazin-2-one
CID 22333187

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 2559145) is 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1cccc(Nc2nnc(SCc3nc4ccccc4s3)s2)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OPLPAIPEJZQTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS3/c1-22-12-6-4-5-11(9-12)18-16-20-21-17(25-16)23-10-15-19-13-7-2-3-8-14(13)24-15/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 386.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2559145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).