4H-pyrimido[2,1-b][1,3]benzothiazole

C10H8N2S — CID 23341794

IUPAC4H-pyrimido[2,1-b][1,3]benzothiazole
SMILESC1=CN=C2Sc3ccccc3N2C1
InChIInChI=1S/C10H8N2S/c1-2-5-9-8(4-1)12-7-3-6-11-10(12)13-9/h1-6H,7H2
InChIKeyRWVLSUFUYXWYKA-UHFFFAOYSA-N
MW188.26 g/mol
LogP2.48
Rot. Bonds

About 4H-pyrimido[2,1-b][1,3]benzothiazole

4H-pyrimido[2,1-b][1,3]benzothiazole (PubChem CID 23341794) has the molecular formula C10H8N2S and a molecular weight of 188.26 g/mol. Its IUPAC name is 4H-pyrimido[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name4H-pyrimido[2,1-b][1,3]benzothiazole
PubChem CID23341794
Molecular FormulaC10H8N2S
Molecular Weight188.26 g/mol
Exact Mass188.04
IUPAC Name4H-pyrimido[2,1-b][1,3]benzothiazole
SMILESC1=CN=C2Sc3ccccc3N2C1
InChIInChI=1S/C10H8N2S/c1-2-5-9-8(4-1)12-7-3-6-11-10(12)13-9/h1-6H,7H2
InChIKeyRWVLSUFUYXWYKA-UHFFFAOYSA-N
XLogP2.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dihydroimidazo(2,1-b)benzothiazol-6-amine
CID 658687
3-Methyl-2-benzothiazolone hydrazone hydrochloride
CID 9575839
3-methylbenzothiazol-2(3H)-one hydrazone
CID 14319
3-Methyl-2-benzothiazolinone hydrazone hydrochloride
CID 78041
3-Methyl-1,3-benzothiazol-2(3H)-imine
CID 84642
1-(3-Methyl-3H-benzothiazol-2-ylidene)-propane-2-thione
CID 721517
(2S)-2-Phenyl-2,3-dihydroimidazo(2,1-b)(1,3)benzothiazole
CID 17747785
[3-Phenyl-3H-benzothiazol-(2Z)-ylidene]-hydrazine
CID 56642950
3-Methyl-2-benzothiazolone hydrazone
CID 5782694
(2E)-3-(2-mercaptoethyl)-1,3-benzothiazol-2(3H)-one oxime
CID 5405669
3-Prop-2-enyl-1,3-benzothiazole-2-thione
CID 332007
3-Methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate
CID 6364530

Frequently Asked Questions

What is the IUPAC name of 4H-pyrimido[2,1-b][1,3]benzothiazole?
The IUPAC name of 4H-pyrimido[2,1-b][1,3]benzothiazole (CID 23341794) is 4H-pyrimido[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 4H-pyrimido[2,1-b][1,3]benzothiazole?
The canonical SMILES for 4H-pyrimido[2,1-b][1,3]benzothiazole is C1=CN=C2Sc3ccccc3N2C1.
What is the InChIKey of 4H-pyrimido[2,1-b][1,3]benzothiazole?
The InChIKey is RWVLSUFUYXWYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-2-5-9-8(4-1)12-7-3-6-11-10(12)13-9/h1-6H,7H2.
What are the key properties of 4H-pyrimido[2,1-b][1,3]benzothiazole?
4H-pyrimido[2,1-b][1,3]benzothiazole has a molecular weight of 188.26 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrimido[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 23341794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).