(E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C31H27N9O2S2 — CID 172952416

IUPAC(E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCO/N=C1\CCCc2sc(-c3cnn(-c4cccnc4)c3)nc21.O=C1CCCc2sc(-c3cnn(-c4cccnc4)c3)nc21
InChIInChI=1S/C16H15N5OS.C15H12N4OS/c1-22-20-13-5-2-6-14-15(13)19-16(23-14)11-8-18-21(10-11)12-4-3-7-17-9-12;20-12-4-1-5-13-14(12)18-15(21-13)10-7-17-19(9-10)11-3-2-6-16-8-11/h3-4,7-10H,2,5-6H2,1H3;2-3,6-9H,1,4-5H2/b20-13+;
InChIKeyKKIHGGCCUAZNPJ-UNUAAEKOSA-N
MW621.75 g/mol
LogP5.99
Rot. Bonds5

About (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

(E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 172952416) has the molecular formula C31H27N9O2S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name(E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID172952416
Molecular FormulaC31H27N9O2S2
Molecular Weight621.75 g/mol
Exact Mass621.17
IUPAC Name(E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCO/N=C1\CCCc2sc(-c3cnn(-c4cccnc4)c3)nc21.O=C1CCCc2sc(-c3cnn(-c4cccnc4)c3)nc21
InChIInChI=1S/C16H15N5OS.C15H12N4OS/c1-22-20-13-5-2-6-14-15(13)19-16(23-14)11-8-18-21(10-11)12-4-3-7-17-9-12;20-12-4-1-5-13-14(12)18-15(21-13)10-7-17-19(9-10)11-3-2-6-16-8-11/h3-4,7-10H,2,5-6H2,1H3;2-3,6-9H,1,4-5H2/b20-13+;
InChIKeyKKIHGGCCUAZNPJ-UNUAAEKOSA-N
XLogP5.99
TPSA125.86 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one with MolForge

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Related Compounds

2-pyridin-3-yl-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975759
2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-quinolin-8-one;N-[(E)-[2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]acetamide
CID 172972455
2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975135
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine
CID 123375991
N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 123211049
2-(3-methyl-2-pyridinyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975749
(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
CID 118081776
(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5,6-dihydrothiopyrano[3,2-d][1,3]thiazol-7-imine
CID 118073291
(E)-N-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
CID 118081704
2-(3-ethyl-2-pyridinyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 82741413
2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 66118915
2-(4-cyclopropylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 79979862

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 172952416) is (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is CO/N=C1\CCCc2sc(-c3cnn(-c4cccnc4)c3)nc21.O=C1CCCc2sc(-c3cnn(-c4cccnc4)c3)nc21.
What is the InChIKey of (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is KKIHGGCCUAZNPJ-UNUAAEKOSA-N. The full InChI is InChI=1S/C16H15N5OS.C15H12N4OS/c1-22-20-13-5-2-6-14-15(13)19-16(23-14)11-8-18-21(10-11)12-4-3-7-17-9-12;20-12-4-1-5-13-14(12)18-15(21-13)10-7-17-19(9-10)11-3-2-6-16-8-11/h3-4,7-10H,2,5-6H2,1H3;2-3,6-9H,1,4-5H2/b20-13+;.
What are the key properties of (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
(E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 621.75 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine;2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 172952416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).