3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide

C20H17N5O2S2 — CID 56577789

IUPAC3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cc4ccccc4cc3O)nc2C)n[nH]c1=S
InChIInChI=1S/C20H17N5O2S2/c1-3-8-25-17(23-24-20(25)28)16-11(2)21-19(29-16)22-18(27)14-9-12-6-4-5-7-13(12)10-15(14)26/h3-7,9-10,26H,1,8H2,2H3,(H,24,28)(H,21,22,27)
InChIKeyCGTCNTONURAWJU-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.67
Rot. Bonds5

About 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide

3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide (PubChem CID 56577789) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
PubChem CID56577789
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC Name3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cc4ccccc4cc3O)nc2C)n[nH]c1=S
InChIInChI=1S/C20H17N5O2S2/c1-3-8-25-17(23-24-20(25)28)16-11(2)21-19(29-16)22-18(27)14-9-12-6-4-5-7-13(12)10-15(14)26/h3-7,9-10,26H,1,8H2,2H3,(H,24,28)(H,21,22,27)
InChIKeyCGTCNTONURAWJU-UHFFFAOYSA-N
XLogP4.67
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-5-propan-2-ylbenzamide
CID 56577916
2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 56577659
5-bromo-2-chloro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659457
2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 25470252
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide
CID 24667439
5-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylpyrazole-3-carboxamide
CID 55824810
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 24659477
5-ethyl-4-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55537018
3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659468
5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 24667446
2-(N-ethylanilino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 55862042
4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659493

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide (CID 56577789) is 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide is C=CCn1c(-c2sc(NC(=O)c3cc4ccccc4cc3O)nc2C)n[nH]c1=S.
What is the InChIKey of 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
The InChIKey is CGTCNTONURAWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-3-8-25-17(23-24-20(25)28)16-11(2)21-19(29-16)22-18(27)14-9-12-6-4-5-7-13(12)10-15(14)26/h3-7,9-10,26H,1,8H2,2H3,(H,24,28)(H,21,22,27).
What are the key properties of 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 56577789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).