methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate

C25H27N5O3S — CID 54760442

IUPACmethyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCCC(C(c1ccc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C25H27N5O3S/c1-5-20(29(2)3)22(30-13-12-26-15-30)18-10-11-19-21(14-18)34-25(27-19)28-23(31)16-6-8-17(9-7-16)24(32)33-4/h6-15,20,22H,5H2,1-4H3,(H,27,28,31)
InChIKeyROULOJAEAPBXPT-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.46
Rot. Bonds8

About methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate

methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate (PubChem CID 54760442) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate
PubChem CID54760442
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Namemethyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCCC(C(c1ccc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C25H27N5O3S/c1-5-20(29(2)3)22(30-13-12-26-15-30)18-10-11-19-21(14-18)34-25(27-19)28-23(31)16-6-8-17(9-7-16)24(32)33-4/h6-15,20,22H,5H2,1-4H3,(H,27,28,31)
InChIKeyROULOJAEAPBXPT-UHFFFAOYSA-N
XLogP4.46
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate
CID 54760440
4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid
CID 89483404
2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid
CID 154063186
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 130411006
methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate
CID 54761534
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
CID 11502732
N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 55719218
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate (CID 54760442) is methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate is CCC(C(c1ccc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2c1)n1ccnc1)N(C)C.
What is the InChIKey of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The InChIKey is ROULOJAEAPBXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-5-20(29(2)3)22(30-13-12-26-15-30)18-10-11-19-21(14-18)34-25(27-19)28-23(31)16-6-8-17(9-7-16)24(32)33-4/h6-15,20,22H,5H2,1-4H3,(H,27,28,31).
What are the key properties of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate has a molecular weight of 477.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 54760442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).