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

C17H17N5OS3 — CID 2541309

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCCNc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1
InChIInChI=1S/C17H17N5OS3/c1-2-3-8-18-15-20-21-17(26-15)24-10-11-9-14(23)22-12-6-4-5-7-13(12)25-16(22)19-11/h4-7,9H,2-3,8,10H2,1H3,(H,18,20)
InChIKeyJWMHWIXHAYULOU-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.26
Rot. Bonds7

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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2541309) has the molecular formula C17H17N5OS3 and a molecular weight of 403.56 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2541309
Molecular FormulaC17H17N5OS3
Molecular Weight403.56 g/mol
Exact Mass403.06
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCCNc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1
InChIInChI=1S/C17H17N5OS3/c1-2-3-8-18-15-20-21-17(26-15)24-10-11-9-14(23)22-12-6-4-5-7-13(12)25-16(22)19-11/h4-7,9H,2-3,8,10H2,1H3,(H,18,20)
InChIKeyJWMHWIXHAYULOU-UHFFFAOYSA-N
XLogP4.26
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155109
7-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2449132
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 4155704
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 3163781
2-(2-oxo-1,3-benzothiazol-3(2H)-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6484046
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-((3-(4-fluorophenyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 4357188
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 16591486
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 17394439
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17425622
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 41911737
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42153579
2-[[5-[(4-Fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42920875

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2541309) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is CCCCNc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is JWMHWIXHAYULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS3/c1-2-3-8-18-15-20-21-17(26-15)24-10-11-9-14(23)22-12-6-4-5-7-13(12)25-16(22)19-11/h4-7,9H,2-3,8,10H2,1H3,(H,18,20).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 403.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2541309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).