propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

C20H18BrN3O4S2 — CID 17128386

IUPACpropan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Br
InChIInChI=1S/C20H18BrN3O4S2/c1-10(2)28-18(26)12-4-6-14-16(9-12)30-20(22-14)24-19(29)23-17(25)11-5-7-15(27-3)13(21)8-11/h4-10H,1-3H3,(H2,22,23,24,25,29)
InChIKeyDTHKWRHTMHXKAI-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.76
Rot. Bonds5

About propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128386) has the molecular formula C20H18BrN3O4S2 and a molecular weight of 508.42 g/mol. Its IUPAC name is propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128386
Molecular FormulaC20H18BrN3O4S2
Molecular Weight508.42 g/mol
Exact Mass506.99
IUPAC Namepropan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Br
InChIInChI=1S/C20H18BrN3O4S2/c1-10(2)28-18(26)12-4-6-14-16(9-12)30-20(22-14)24-19(29)23-17(25)11-5-7-15(27-3)13(21)8-11/h4-10H,1-3H3,(H2,22,23,24,25,29)
InChIKeyDTHKWRHTMHXKAI-UHFFFAOYSA-N
XLogP4.76
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.76
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

propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128411
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (CID 17128386) is propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is COc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Br.
What is the InChIKey of propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is DTHKWRHTMHXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S2/c1-10(2)28-18(26)12-4-6-14-16(9-12)30-20(22-14)24-19(29)23-17(25)11-5-7-15(27-3)13(21)8-11/h4-10H,1-3H3,(H2,22,23,24,25,29).
What are the key properties of propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 508.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).