[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid

C14H10N6O3S2 — CID 87432124

IUPAC[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCOc1ccc2nnc(Sc3ccc4nc(NC(=O)O)sc4c3)n2n1
InChIInChI=1S/C14H10N6O3S2/c1-23-11-5-4-10-17-18-13(20(10)19-11)24-7-2-3-8-9(6-7)25-12(15-8)16-14(21)22/h2-6H,1H3,(H,15,16)(H,21,22)
InChIKeyGOIHSSJDDXSQRB-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.98
Rot. Bonds4

About [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid

[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 87432124) has the molecular formula C14H10N6O3S2 and a molecular weight of 374.41 g/mol. Its IUPAC name is [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID87432124
Molecular FormulaC14H10N6O3S2
Molecular Weight374.41 g/mol
Exact Mass374.03
IUPAC Name[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCOc1ccc2nnc(Sc3ccc4nc(NC(=O)O)sc4c3)n2n1
InChIInChI=1S/C14H10N6O3S2/c1-23-11-5-4-10-17-18-13(20(10)19-11)24-7-2-3-8-9(6-7)25-12(15-8)16-14(21)22/h2-6H,1H3,(H,15,16)(H,21,22)
InChIKeyGOIHSSJDDXSQRB-UHFFFAOYSA-N
XLogP2.98
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
CID 140629224
propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
CID 140557294
N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710855
N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 87564029
N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide
CID 142710832
N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
CID 87432241
N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 142710845
N-[6-[[6-(1H-indol-6-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710837
N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide
CID 53472239
1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 87578776
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87432117
N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 46862131

Frequently Asked Questions

What is the IUPAC name of [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid (CID 87432124) is [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid is COc1ccc2nnc(Sc3ccc4nc(NC(=O)O)sc4c3)n2n1.
What is the InChIKey of [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is GOIHSSJDDXSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O3S2/c1-23-11-5-4-10-17-18-13(20(10)19-11)24-7-2-3-8-9(6-7)25-12(15-8)16-14(21)22/h2-6H,1H3,(H,15,16)(H,21,22).
What are the key properties of [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid?
[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 374.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 87432124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).