2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C20H14FN5OS3 — CID 42920875

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(NCc3ccc(F)cc3)s2)nc2sc3ccccc3n12
InChIInChI=1S/C20H14FN5OS3/c21-13-7-5-12(6-8-13)10-22-18-24-25-20(30-18)28-11-14-9-17(27)26-15-3-1-2-4-16(15)29-19(26)23-14/h1-9H,10-11H2,(H,22,24)
InChIKeyFOEZDHHYLPZAJD-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.80
Rot. Bonds6

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 42920875) has the molecular formula C20H14FN5OS3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID42920875
Molecular FormulaC20H14FN5OS3
Molecular Weight455.57 g/mol
Exact Mass455.03
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(NCc3ccc(F)cc3)s2)nc2sc3ccccc3n12
InChIInChI=1S/C20H14FN5OS3/c21-13-7-5-12(6-8-13)10-22-18-24-25-20(30-18)28-11-14-9-17(27)26-15-3-1-2-4-16(15)29-19(26)23-14/h1-9H,10-11H2,(H,22,24)
InChIKeyFOEZDHHYLPZAJD-UHFFFAOYSA-N
XLogP4.80
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2437121
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2445145
1-(2,3-Dihydroindol-1-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2584860
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 3877795
1-(2,3-Dihydroindol-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674076
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16337805
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 16350041
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 17394439
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17417522
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 24522358
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 26024525

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 42920875) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2nnc(NCc3ccc(F)cc3)s2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is FOEZDHHYLPZAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5OS3/c21-13-7-5-12(6-8-13)10-22-18-24-25-20(30-18)28-11-14-9-17(27)26-15-3-1-2-4-16(15)29-19(26)23-14/h1-9H,10-11H2,(H,22,24).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 455.57 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 42920875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).