2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline

C14H11ClN2S2 — CID 62101103

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1CSc1nc2ccccc2s1
InChIInChI=1S/C14H11ClN2S2/c15-10-6-5-9(11(16)7-10)8-18-14-17-12-3-1-2-4-13(12)19-14/h1-7H,8,16H2
InChIKeyWOJCTQANBUHGKD-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.82
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline (PubChem CID 62101103) has the molecular formula C14H11ClN2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
PubChem CID62101103
Molecular FormulaC14H11ClN2S2
Molecular Weight306.84 g/mol
Exact Mass306.01
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1CSc1nc2ccccc2s1
InChIInChI=1S/C14H11ClN2S2/c15-10-6-5-9(11(16)7-10)8-18-14-17-12-3-1-2-4-13(12)19-14/h1-7H,8,16H2
InChIKeyWOJCTQANBUHGKD-UHFFFAOYSA-N
XLogP4.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 103049424
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4666208
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9414835
5-chloro-2-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 62101108
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
CID 28556815
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
CID 11363202
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17398759

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline (CID 62101103) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline is Nc1cc(Cl)ccc1CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline?
The InChIKey is WOJCTQANBUHGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S2/c15-10-6-5-9(11(16)7-10)8-18-14-17-12-3-1-2-4-13(12)19-14/h1-7H,8,16H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline has a molecular weight of 306.84 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline is sourced from PubChem (CID 62101103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).