2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C21H16N4OS2 — CID 42900165

IUPAC2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESC=CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc21
InChIInChI=1S/C21H16N4OS2/c1-2-11-24-16-8-4-3-7-15(16)23-20(24)27-13-14-12-19(26)25-17-9-5-6-10-18(17)28-21(25)22-14/h2-10,12H,1,11,13H2
InChIKeySIRINASLXPUCRC-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.74
Rot. Bonds5

About 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 42900165) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID42900165
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESC=CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc21
InChIInChI=1S/C21H16N4OS2/c1-2-11-24-16-8-4-3-7-15(16)23-20(24)27-13-14-12-19(26)25-17-9-5-6-10-18(17)28-21(25)22-14/h2-10,12H,1,11,13H2
InChIKeySIRINASLXPUCRC-UHFFFAOYSA-N
XLogP4.74
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 4885326
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 24685503
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84603793
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2546208
2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42898279
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42901616
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42897900
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2442850
3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112774735
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8934506
2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2552677

Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 42900165) is 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is C=CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc21.
What is the InChIKey of 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is SIRINASLXPUCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-2-11-24-16-8-4-3-7-15(16)23-20(24)27-13-14-12-19(26)25-17-9-5-6-10-18(17)28-21(25)22-14/h2-10,12H,1,11,13H2.
What are the key properties of 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 404.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 42900165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).