5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

C9H5ClN4S3 — CID 18708491

IUPAC5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(Sc2nc3c(Cl)cccc3s2)s1
InChIInChI=1S/C9H5ClN4S3/c10-4-2-1-3-5-6(4)12-8(15-5)17-9-14-13-7(11)16-9/h1-3H,(H2,11,13)
InChIKeyJLUPERBIZFSMQM-UHFFFAOYSA-N
MW300.82 g/mol
LogP3.53
Rot. Bonds2

About 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18708491) has the molecular formula C9H5ClN4S3 and a molecular weight of 300.82 g/mol. Its IUPAC name is 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18708491
Molecular FormulaC9H5ClN4S3
Molecular Weight300.82 g/mol
Exact Mass299.94
IUPAC Name5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(Sc2nc3c(Cl)cccc3s2)s1
InChIInChI=1S/C9H5ClN4S3/c10-4-2-1-3-5-6(4)12-8(15-5)17-9-14-13-7(11)16-9/h1-3H,(H2,11,13)
InChIKeyJLUPERBIZFSMQM-UHFFFAOYSA-N
XLogP3.53
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 18708491) is 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(Sc2nc3c(Cl)cccc3s2)s1.
What is the InChIKey of 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JLUPERBIZFSMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4S3/c10-4-2-1-3-5-6(4)12-8(15-5)17-9-14-13-7(11)16-9/h1-3H,(H2,11,13).
What are the key properties of 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 300.82 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18708491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).