N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C23H14BrN3O2S2 — CID 4296937

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1cc2ccccc2o1
InChIInChI=1S/C23H14BrN3O2S2/c24-14-9-10-16(15(12-14)22-25-17-6-2-4-8-20(17)31-22)26-23(30)27-21(28)19-11-13-5-1-3-7-18(13)29-19/h1-12H,(H2,26,27,28,30)
InChIKeyAHGZGPNJIDNSBL-UHFFFAOYSA-N
MW508.42 g/mol
LogP6.60
Rot. Bonds3

About N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 4296937) has the molecular formula C23H14BrN3O2S2 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID4296937
Molecular FormulaC23H14BrN3O2S2
Molecular Weight508.42 g/mol
Exact Mass506.97
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1cc2ccccc2o1
InChIInChI=1S/C23H14BrN3O2S2/c24-14-9-10-16(15(12-14)22-25-17-6-2-4-8-20(17)31-22)26-23(30)27-21(28)19-11-13-5-1-3-7-18(13)29-19/h1-12H,(H2,26,27,28,30)
InChIKeyAHGZGPNJIDNSBL-UHFFFAOYSA-N
XLogP6.60
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4302130
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 8718110
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 4296937) is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1cc2ccccc2o1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is AHGZGPNJIDNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O2S2/c24-14-9-10-16(15(12-14)22-25-17-6-2-4-8-20(17)31-22)26-23(30)27-21(28)19-11-13-5-1-3-7-18(13)29-19/h1-12H,(H2,26,27,28,30).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 6.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4296937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).