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

C23H20FN3O4S2 — CID 3004253

IUPACN-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
SMILESCOc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1OC
InChIInChI=1S/C23H20FN3O4S2/c1-13-20(17(28)10-8-14-9-11-18(30-2)19(12-14)31-3)33-23(25-13)27-22(32)26-21(29)15-6-4-5-7-16(15)24/h4-12H,1-3H3,(H2,25,26,27,29,32)
InChIKeyOTRVKFZHUADVFF-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.63
Rot. Bonds7

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

N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide (PubChem CID 3004253) has the molecular formula C23H20FN3O4S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
PubChem CID3004253
Molecular FormulaC23H20FN3O4S2
Molecular Weight485.56 g/mol
Exact Mass485.09
IUPAC NameN-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
SMILESCOc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1OC
InChIInChI=1S/C23H20FN3O4S2/c1-13-20(17(28)10-8-14-9-11-18(30-2)19(12-14)31-3)33-23(25-13)27-22(32)26-21(29)15-6-4-5-7-16(15)24/h4-12H,1-3H3,(H2,25,26,27,29,32)
InChIKeyOTRVKFZHUADVFF-UHFFFAOYSA-N
XLogP4.63
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
CID 6034064
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide
CID 6025788
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
(E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194432
(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52946930
(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 14003546
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
2-[(2-fluorobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3285189
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5199051

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide (CID 3004253) is N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide is COc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1OC.
What is the InChIKey of N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is OTRVKFZHUADVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S2/c1-13-20(17(28)10-8-14-9-11-18(30-2)19(12-14)31-3)33-23(25-13)27-22(32)26-21(29)15-6-4-5-7-16(15)24/h4-12H,1-3H3,(H2,25,26,27,29,32).
What are the key properties of N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide?
N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 485.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 3004253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).