N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide

C22H19N5OS — CID 67624379

IUPACN-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1c(-c2ccccc2)nc2sc3c(n12)CCCC3)c1cccnc1
InChIInChI=1S/C22H19N5OS/c28-21(16-9-6-12-23-13-16)26-24-14-18-20(15-7-2-1-3-8-15)25-22-27(18)17-10-4-5-11-19(17)29-22/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,28)
InChIKeyCEWXYVSZQWBPFS-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.10
Rot. Bonds4

About N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide

N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 67624379) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID67624379
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC NameN-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1c(-c2ccccc2)nc2sc3c(n12)CCCC3)c1cccnc1
InChIInChI=1S/C22H19N5OS/c28-21(16-9-6-12-23-13-16)26-24-14-18-20(15-7-2-1-3-8-15)25-22-27(18)17-10-4-5-11-19(17)29-22/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,28)
InChIKeyCEWXYVSZQWBPFS-UHFFFAOYSA-N
XLogP4.10
TPSA71.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide (CID 67624379) is N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide is O=C(NN=Cc1c(-c2ccccc2)nc2sc3c(n12)CCCC3)c1cccnc1.
What is the InChIKey of N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is CEWXYVSZQWBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c28-21(16-9-6-12-23-13-16)26-24-14-18-20(15-7-2-1-3-8-15)25-22-27(18)17-10-4-5-11-19(17)29-22/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,28).
What are the key properties of N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide?
N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 67624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).