(5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide

C18H15N5O2S — CID 145337940

IUPAC(5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide
SMILESNC(=O)c1nc2c(s1)CC/C(=C\c1ccccc1-c1cn(N)cn1)C2=O
InChIInChI=1S/C18H15N5O2S/c19-17(25)18-22-15-14(26-18)6-5-11(16(15)24)7-10-3-1-2-4-12(10)13-8-23(20)9-21-13/h1-4,7-9H,5-6,20H2,(H2,19,25)/b11-7+
InChIKeyGGTITVULBJEGOH-YRNVUSSQSA-N
MW365.42 g/mol
LogP2.03
Rot. Bonds3

About (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide

(5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide (PubChem CID 145337940) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name(5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide
PubChem CID145337940
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name(5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide
SMILESNC(=O)c1nc2c(s1)CC/C(=C\c1ccccc1-c1cn(N)cn1)C2=O
InChIInChI=1S/C18H15N5O2S/c19-17(25)18-22-15-14(26-18)6-5-11(16(15)24)7-10-3-1-2-4-12(10)13-8-23(20)9-21-13/h1-4,7-9H,5-6,20H2,(H2,19,25)/b11-7+
InChIKeyGGTITVULBJEGOH-YRNVUSSQSA-N
XLogP2.03
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one
CID 137406122
(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 137406243
8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile
CID 175796652
(7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide
CID 137406238
2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one
CID 137406197
2-(1-methylimidazol-4-yl)benzaldehyde
CID 123462698
3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one
CID 175902482
6-benzyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442519
2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
CID 2166172
3-[(2-pyridin-4-ylphenyl)methylidene]pyrrolidin-2-one
CID 67143048
2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid
CID 46886214
(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide (CID 145337940) is (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide is NC(=O)c1nc2c(s1)CC/C(=C\c1ccccc1-c1cn(N)cn1)C2=O.
What is the InChIKey of (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is GGTITVULBJEGOH-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H15N5O2S/c19-17(25)18-22-15-14(26-18)6-5-11(16(15)24)7-10-3-1-2-4-12(10)13-8-23(20)9-21-13/h1-4,7-9H,5-6,20H2,(H2,19,25)/b11-7+.
What are the key properties of (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide?
(5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 365.42 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 145337940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).