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

C14H10N4OS3 — CID 2535221

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1
InChIInChI=1S/C14H10N4OS3/c1-8-16-17-14(21-8)20-7-9-6-12(19)18-10-4-2-3-5-11(10)22-13(18)15-9/h2-6H,7H2,1H3
InChIKeyWPTJAUSPODHMCK-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.36
Rot. Bonds3

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

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2535221) has the molecular formula C14H10N4OS3 and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2535221
Molecular FormulaC14H10N4OS3
Molecular Weight346.46 g/mol
Exact Mass346.00
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1
InChIInChI=1S/C14H10N4OS3/c1-8-16-17-14(21-8)20-7-9-6-12(19)18-10-4-2-3-5-11(10)22-13(18)15-9/h2-6H,7H2,1H3
InChIKeyWPTJAUSPODHMCK-UHFFFAOYSA-N
XLogP3.36
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-4H-pyrimido[2,1-b]benzothiazol-4-one
CID 901810
2-[(4-Phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2550064
(2E,5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 9593214
2-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 45835731
Ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 91372587
2-[(1-Methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2553090
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 3113519
3-Methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 4011614
N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4048199
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4289063
(2Z,5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 5758778
(2Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 14065859

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2535221) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is WPTJAUSPODHMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4OS3/c1-8-16-17-14(21-8)20-7-9-6-12(19)18-10-4-2-3-5-11(10)22-13(18)15-9/h2-6H,7H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 346.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2535221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).