2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide

C13H10ClN3OS2 — CID 115331871

IUPAC2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCc1cn2ccsc2n1
InChIInChI=1S/C13H10ClN3OS2/c14-9-2-1-3-10(11(9)12(15)19)18-7-8-6-17-4-5-20-13(17)16-8/h1-6H,7H2,(H2,15,19)
InChIKeyMKXRRJCHXGBFQG-UHFFFAOYSA-N
MW323.83 g/mol
LogP3.26
Rot. Bonds4

About 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide

2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide (PubChem CID 115331871) has the molecular formula C13H10ClN3OS2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide
PubChem CID115331871
Molecular FormulaC13H10ClN3OS2
Molecular Weight323.83 g/mol
Exact Mass323.00
IUPAC Name2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCc1cn2ccsc2n1
InChIInChI=1S/C13H10ClN3OS2/c14-9-2-1-3-10(11(9)12(15)19)18-7-8-6-17-4-5-20-13(17)16-8/h1-6H,7H2,(H2,15,19)
InChIKeyMKXRRJCHXGBFQG-UHFFFAOYSA-N
XLogP3.26
TPSA52.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-hydroxy-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarboximidamide
CID 115331982
2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzaldehyde
CID 113288865
[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanol
CID 113288919
imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate
CID 79726580
3-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzaldehyde
CID 112611429
6-[(3-chlorophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 115334810
[5-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanamine
CID 115331284
1-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]propan-1-one
CID 78942904
1-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]ethanol
CID 115332162
1-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]propan-1-ol
CID 115332159
3,5-dichloro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)aniline
CID 115331203
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide (CID 115331871) is 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1OCc1cn2ccsc2n1.
What is the InChIKey of 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide?
The InChIKey is MKXRRJCHXGBFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS2/c14-9-2-1-3-10(11(9)12(15)19)18-7-8-6-17-4-5-20-13(17)16-8/h1-6H,7H2,(H2,15,19).
What are the key properties of 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide?
2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide has a molecular weight of 323.83 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 115331871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).