N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide

C21H23N3O4S2 — CID 1339348

IUPACN-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc(OCC)c1OCC
InChIInChI=1S/C21H23N3O4S2/c1-4-26-15-11-13(12-16(27-5-2)18(15)28-6-3)19(25)23-20(29)24-21-22-14-9-7-8-10-17(14)30-21/h7-12H,4-6H2,1-3H3,(H2,22,23,24,25,29)
InChIKeyDUEJYIZNLBAMAY-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.62
Rot. Bonds8

About N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide

N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide (PubChem CID 1339348) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
PubChem CID1339348
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc(OCC)c1OCC
InChIInChI=1S/C21H23N3O4S2/c1-4-26-15-11-13(12-16(27-5-2)18(15)28-6-3)19(25)23-20(29)24-21-22-14-9-7-8-10-17(14)30-21/h7-12H,4-6H2,1-3H3,(H2,22,23,24,25,29)
InChIKeyDUEJYIZNLBAMAY-UHFFFAOYSA-N
XLogP4.62
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 53268856
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N-(1,3-benzothiazol-2-ylcarbamothioyl)naphthalene-1-carboxamide
CID 3442954
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide (CID 1339348) is N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc(OCC)c1OCC.
What is the InChIKey of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide?
The InChIKey is DUEJYIZNLBAMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-4-26-15-11-13(12-16(27-5-2)18(15)28-6-3)19(25)23-20(29)24-21-22-14-9-7-8-10-17(14)30-21/h7-12H,4-6H2,1-3H3,(H2,22,23,24,25,29).
What are the key properties of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide?
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide has a molecular weight of 445.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 1339348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).