(3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide

C15H17N3O4S2 — CID 143600191

IUPAC(3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide
SMILESCc1cnc(NC(=O)/C2=C(O)/C=C/C=C\C=C\S(=O)(=CO)N2C)s1
InChIInChI=1S/C15H17N3O4S2/c1-11-9-16-15(23-11)17-14(21)13-12(20)7-5-3-4-6-8-24(22,10-19)18(13)2/h3-10,19-20H,1-2H3,(H,16,17,21)/b4-3-,7-5+,8-6+,13-12+
InChIKeyOSNROVKNASEBJV-CAKDZGEGSA-N
MW367.45 g/mol
LogP2.25
Rot. Bonds2

About (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide

(3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide (PubChem CID 143600191) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide.

Molecular Properties

Compound Name(3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide
PubChem CID143600191
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name(3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide
SMILESCc1cnc(NC(=O)/C2=C(O)/C=C/C=C\C=C\S(=O)(=CO)N2C)s1
InChIInChI=1S/C15H17N3O4S2/c1-11-9-16-15(23-11)17-14(21)13-12(20)7-5-3-4-6-8-24(22,10-19)18(13)2/h3-10,19-20H,1-2H3,(H,16,17,21)/b4-3-,7-5+,8-6+,13-12+
InChIKeyOSNROVKNASEBJV-CAKDZGEGSA-N
XLogP2.25
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide?
The IUPAC name of (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide (CID 143600191) is (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide.
What is the SMILES notation for (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide?
The canonical SMILES for (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide is Cc1cnc(NC(=O)/C2=C(O)/C=C/C=C\C=C\S(=O)(=CO)N2C)s1.
What is the InChIKey of (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide?
The InChIKey is OSNROVKNASEBJV-CAKDZGEGSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-11-9-16-15(23-11)17-14(21)13-12(20)7-5-3-4-6-8-24(22,10-19)18(13)2/h3-10,19-20H,1-2H3,(H,16,17,21)/b4-3-,7-5+,8-6+,13-12+.
What are the key properties of (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide?
(3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z,9E)-4-hydroxy-1-(hydroxymethylidene)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxothiazecine-3-carboxamide is sourced from PubChem (CID 143600191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).