N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide

C20H18FN3O4S2 — CID 2803547

IUPACN-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC
InChIInChI=1S/C20H18FN3O4S2/c1-26-15-8-12(9-16(27-2)17(15)28-3)18(25)23-19(29)24-20-22-14(10-30-20)11-4-6-13(21)7-5-11/h4-10H,1-3H3,(H2,22,23,24,25,29)
InChIKeyBHQNVVRMVOCZSS-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.10
Rot. Bonds6

About N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 2803547) has the molecular formula C20H18FN3O4S2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID2803547
Molecular FormulaC20H18FN3O4S2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC NameN-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC
InChIInChI=1S/C20H18FN3O4S2/c1-26-15-8-12(9-16(27-2)17(15)28-3)18(25)23-19(29)24-20-22-14(10-30-20)11-4-6-13(21)7-5-11/h4-10H,1-3H3,(H2,22,23,24,25,29)
InChIKeyBHQNVVRMVOCZSS-UHFFFAOYSA-N
XLogP4.10
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 2803547) is N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC.
What is the InChIKey of N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is BHQNVVRMVOCZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S2/c1-26-15-8-12(9-16(27-2)17(15)28-3)18(25)23-19(29)24-20-22-14(10-30-20)11-4-6-13(21)7-5-11/h4-10H,1-3H3,(H2,22,23,24,25,29).
What are the key properties of N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 447.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2803547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).