N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide

C18H23N7O2S2 — CID 4583546

About N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide

N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide (PubChem CID 4583546) has the molecular formula C18H23N7O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide
• PubChem CID: 4583546
• Molecular Formula: C18H23N7O2S2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.14
• IUPAC Name: N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide
• SMILES: CC(=O)NNc1nc(C)c(C(C=Cc2ccc(NC(C)=O)cc2)NNC(N)=S)s1
• InChI: InChI=1S/C18H23N7O2S2/c1-10-16(29-18(20-10)25-22-12(3)27)15(23-24-17(19)28)9-6-13-4-7-14(8-5-13)21-11(2)26/h4-9,15,23H,1-3H3,(H,20,25)(H,21,26)(H,22,27)(H3,19,24,28)
• InChIKey: BGNWDZHUGHAPKP-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 133.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide?

The IUPAC name of N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide (CID 4583546) is N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide?

The canonical SMILES for N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide is CC(=O)NNc1nc(C)c(C(C=Cc2ccc(NC(C)=O)cc2)NNC(N)=S)s1.

What is the InChIKey of N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide?

The InChIKey is BGNWDZHUGHAPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S2/c1-10-16(29-18(20-10)25-22-12(3)27)15(23-24-17(19)28)9-6-13-4-7-14(8-5-13)21-11(2)26/h4-9,15,23H,1-3H3,(H,20,25)(H,21,26)(H,22,27)(H3,19,24,28).

What are the key properties of N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide?

N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide has a molecular weight of 433.56 g/mol, XLogP of 1.97, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 4583546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).