6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide

C14H12ClN5O2S3 — CID 89129960

IUPAC6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)N1CCN=C1S2)C1C(Cl)N=C2SC=CN21
InChIInChI=1S/C14H12ClN5O2S3/c15-11-12(20-5-6-23-14(20)17-11)25(21,22)18-8-1-2-10-9(7-8)19-4-3-16-13(19)24-10/h1-2,5-7,11-12,18H,3-4H2
InChIKeyXDNWMEAYBCMWQP-UHFFFAOYSA-N
MW413.94 g/mol
LogP2.49
Rot. Bonds3

About 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide

6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide (PubChem CID 89129960) has the molecular formula C14H12ClN5O2S3 and a molecular weight of 413.94 g/mol. Its IUPAC name is 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
PubChem CID89129960
Molecular FormulaC14H12ClN5O2S3
Molecular Weight413.94 g/mol
Exact Mass412.98
IUPAC Name6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)N1CCN=C1S2)C1C(Cl)N=C2SC=CN21
InChIInChI=1S/C14H12ClN5O2S3/c15-11-12(20-5-6-23-14(20)17-11)25(21,22)18-8-1-2-10-9(7-8)19-4-3-16-13(19)24-10/h1-2,5-7,11-12,18H,3-4H2
InChIKeyXDNWMEAYBCMWQP-UHFFFAOYSA-N
XLogP2.49
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The IUPAC name of 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide (CID 89129960) is 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide.
What is the SMILES notation for 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The canonical SMILES for 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide is O=S(=O)(Nc1ccc2c(c1)N1CCN=C1S2)C1C(Cl)N=C2SC=CN21.
What is the InChIKey of 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The InChIKey is XDNWMEAYBCMWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S3/c15-11-12(20-5-6-23-14(20)17-11)25(21,22)18-8-1-2-10-9(7-8)19-4-3-16-13(19)24-10/h1-2,5-7,11-12,18H,3-4H2.
What are the key properties of 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?
6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide has a molecular weight of 413.94 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide is sourced from PubChem (CID 89129960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).