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

C19H21N5O2S2 — CID 56577916

IUPAC2-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
SMILESC=CCn1c(-c2sc(NC(=O)c3cc(C(C)C)ccc3O)nc2C)n[nH]c1=S
InChIInChI=1S/C19H21N5O2S2/c1-5-8-24-16(22-23-19(24)27)15-11(4)20-18(28-15)21-17(26)13-9-12(10(2)3)6-7-14(13)25/h5-7,9-10,25H,1,8H2,2-4H3,(H,23,27)(H,20,21,26)
InChIKeyNFIGJEHXNKKUDP-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.64
Rot. Bonds6

About 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

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 (PubChem CID 56577916) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID56577916
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name2-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
SMILESC=CCn1c(-c2sc(NC(=O)c3cc(C(C)C)ccc3O)nc2C)n[nH]c1=S
InChIInChI=1S/C19H21N5O2S2/c1-5-8-24-16(22-23-19(24)27)15-11(4)20-18(28-15)21-17(26)13-9-12(10(2)3)6-7-14(13)25/h5-7,9-10,25H,1,8H2,2-4H3,(H,23,27)(H,20,21,26)
InChIKeyNFIGJEHXNKKUDP-UHFFFAOYSA-N
XLogP4.64
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.64
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

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
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
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-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
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-(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
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
1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 78846112
4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 55665451
4-(dimethylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 24667398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(-c2sc(NC(=O)c3cc(C(C)C)ccc3O)nc2C)n[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is NFIGJEHXNKKUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-5-8-24-16(22-23-19(24)27)15-11(4)20-18(28-15)21-17(26)13-9-12(10(2)3)6-7-14(13)25/h5-7,9-10,25H,1,8H2,2-4H3,(H,23,27)(H,20,21,26).
What are the key properties of 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?
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 has a molecular weight of 415.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56577916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).