butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C19H16ClIN2O3S — CID 17127730

IUPACbutyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1
InChIInChI=1S/C19H16ClIN2O3S/c1-2-3-8-26-18(25)11-4-7-15-16(9-11)27-19(22-15)23-17(24)13-10-12(21)5-6-14(13)20/h4-7,9-10H,2-3,8H2,1H3,(H,22,23,24)
InChIKeyKVKSKJJBKICNOJ-UHFFFAOYSA-N
MW514.77 g/mol
LogP5.76
Rot. Bonds6

About butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17127730) has the molecular formula C19H16ClIN2O3S and a molecular weight of 514.77 g/mol. Its IUPAC name is butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17127730
Molecular FormulaC19H16ClIN2O3S
Molecular Weight514.77 g/mol
Exact Mass513.96
IUPAC Namebutyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1
InChIInChI=1S/C19H16ClIN2O3S/c1-2-3-8-26-18(25)11-4-7-15-16(9-11)27-19(22-15)23-17(24)13-10-12(21)5-6-14(13)20/h4-7,9-10H,2-3,8H2,1H3,(H,22,23,24)
InChIKeyKVKSKJJBKICNOJ-UHFFFAOYSA-N
XLogP5.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127781
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
CID 2298823
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
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
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17127730) is butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1.
What is the InChIKey of butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is KVKSKJJBKICNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClIN2O3S/c1-2-3-8-26-18(25)11-4-7-15-16(9-11)27-19(22-15)23-17(24)13-10-12(21)5-6-14(13)20/h4-7,9-10H,2-3,8H2,1H3,(H,22,23,24).
What are the key properties of butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 514.77 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).