N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide

C23H19FN4O3S2 — CID 6034064

IUPACN-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1
InChIInChI=1S/C23H19FN4O3S2/c1-13-20(19(30)12-9-15-7-10-16(11-8-15)26-14(2)29)33-23(25-13)28-22(32)27-21(31)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H,26,29)(H2,25,27,28,31,32)/b12-9+
InChIKeyOGJXKGKEARCSLI-FMIVXFBMSA-N
MW482.56 g/mol
LogP4.57
Rot. Bonds6

About N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide

N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide (PubChem CID 6034064) has the molecular formula C23H19FN4O3S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
PubChem CID6034064
Molecular FormulaC23H19FN4O3S2
Molecular Weight482.56 g/mol
Exact Mass482.09
IUPAC NameN-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1
InChIInChI=1S/C23H19FN4O3S2/c1-13-20(19(30)12-9-15-7-10-16(11-8-15)26-14(2)29)33-23(25-13)28-22(32)27-21(31)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H,26,29)(H2,25,27,28,31,32)/b12-9+
InChIKeyOGJXKGKEARCSLI-FMIVXFBMSA-N
XLogP4.57
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
CID 3004253
N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide
CID 6025788
(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 14003546
2-[(2-fluorobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3285189
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91682964
(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411613
1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 24938319
[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
CID 4162863
2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1298874
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-fluorobenzamide
CID 54787169

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide (CID 6034064) is N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide is CC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1.
What is the InChIKey of N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is OGJXKGKEARCSLI-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H19FN4O3S2/c1-13-20(19(30)12-9-15-7-10-16(11-8-15)26-14(2)29)33-23(25-13)28-22(32)27-21(31)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H,26,29)(H2,25,27,28,31,32)/b12-9+.
What are the key properties of N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 482.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 6034064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).