butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

C21H21N3O4S2 — CID 17127895

IUPACbutyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(OC)c3)sc2c1
InChIInChI=1S/C21H21N3O4S2/c1-3-4-10-28-19(26)14-8-9-16-17(12-14)30-21(22-16)24-20(29)23-18(25)13-6-5-7-15(11-13)27-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,22,23,24,25,29)
InChIKeyNHIWRQCHFGJRAO-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.39
Rot. Bonds7

About butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17127895) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID17127895
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Namebutyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(OC)c3)sc2c1
InChIInChI=1S/C21H21N3O4S2/c1-3-4-10-28-19(26)14-8-9-16-17(12-14)30-21(22-16)24-20(29)23-18(25)13-6-5-7-15(11-13)27-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,22,23,24,25,29)
InChIKeyNHIWRQCHFGJRAO-UHFFFAOYSA-N
XLogP4.39
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (CID 17127895) is butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(OC)c3)sc2c1.
What is the InChIKey of butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is NHIWRQCHFGJRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-3-4-10-28-19(26)14-8-9-16-17(12-14)30-21(22-16)24-20(29)23-18(25)13-6-5-7-15(11-13)27-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,22,23,24,25,29).
What are the key properties of butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).