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

C20H19N3O4S2 — CID 17128384

IUPACpropan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-11(2)27-18(25)13-6-9-15-16(10-13)29-20(21-15)23-19(28)22-17(24)12-4-7-14(26-3)8-5-12/h4-11H,1-3H3,(H2,21,22,23,24,28)
InChIKeyPKUCBXRNKHNJQH-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.00
Rot. Bonds5

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

propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128384) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128384
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Namepropan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-11(2)27-18(25)13-6-9-15-16(10-13)29-20(21-15)23-19(28)22-17(24)12-4-7-14(26-3)8-5-12/h4-11H,1-3H3,(H2,21,22,23,24,28)
InChIKeyPKUCBXRNKHNJQH-UHFFFAOYSA-N
XLogP4.00
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.00
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-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910
propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128411
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128279

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (CID 17128384) is propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is COc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1.
What is the InChIKey of propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is PKUCBXRNKHNJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-11(2)27-18(25)13-6-9-15-16(10-13)29-20(21-15)23-19(28)22-17(24)12-4-7-14(26-3)8-5-12/h4-11H,1-3H3,(H2,21,22,23,24,28).
What are the key properties of propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.00, 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-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).