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

C13H10N6OS2 — CID 2553090

IUPAC2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCn1nnnc1SCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C13H10N6OS2/c1-18-13(15-16-17-18)21-7-8-6-11(20)19-9-4-2-3-5-10(9)22-12(19)14-8/h2-6H,7H2,1H3
InChIKeyUZZCYHUQTOTFKF-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.73
Rot. Bonds3

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

2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2553090) has the molecular formula C13H10N6OS2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2553090
Molecular FormulaC13H10N6OS2
Molecular Weight330.40 g/mol
Exact Mass330.04
IUPAC Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCn1nnnc1SCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C13H10N6OS2/c1-18-13(15-16-17-18)21-7-8-6-11(20)19-9-4-2-3-5-10(9)22-12(19)14-8/h2-6H,7H2,1H3
InChIKeyUZZCYHUQTOTFKF-UHFFFAOYSA-N
XLogP1.73
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
2-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 4856777
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(tetrazol-1-yl)acetamide
CID 3342843
N-[2-(difluoromethylsulfanyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8547652
2-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 45835731
3-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 52546924
5-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-5-ium-4-one
CID 68127801
(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
CID 90385386
3-Ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
CID 123148907
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylsulfanylphenyl)acetamide
CID 2359436
N-(2-methylsulfanylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2359437
2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2529864

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2553090) is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is Cn1nnnc1SCc1cc(=O)n2c(n1)sc1ccccc12.
What is the InChIKey of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is UZZCYHUQTOTFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS2/c1-18-13(15-16-17-18)21-7-8-6-11(20)19-9-4-2-3-5-10(9)22-12(19)14-8/h2-6H,7H2,1H3.
What are the key properties of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 330.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2553090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).