N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide

C23H18BrN3O2S2 — CID 3907645

IUPACN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H18BrN3O2S2/c1-13-11-14(24)12-16(20(13)29-2)21(28)27-23(30)26-17-8-4-3-7-15(17)22-25-18-9-5-6-10-19(18)31-22/h3-12H,1-2H3,(H2,26,27,28,30)
InChIKeyVFZQPXBTMUTJOH-UHFFFAOYSA-N
MW512.45 g/mol
LogP6.17
Rot. Bonds4

About N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide (PubChem CID 3907645) has the molecular formula C23H18BrN3O2S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
PubChem CID3907645
Molecular FormulaC23H18BrN3O2S2
Molecular Weight512.45 g/mol
Exact Mass511.00
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H18BrN3O2S2/c1-13-11-14(24)12-16(20(13)29-2)21(28)27-23(30)26-17-8-4-3-7-15(17)22-25-18-9-5-6-10-19(18)31-22/h3-12H,1-2H3,(H2,26,27,28,30)
InChIKeyVFZQPXBTMUTJOH-UHFFFAOYSA-N
XLogP6.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 56.17
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]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3266914
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
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]-2,6-dimethoxybenzamide
CID 3991064
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17116598
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide (CID 3907645) is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
The InChIKey is VFZQPXBTMUTJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S2/c1-13-11-14(24)12-16(20(13)29-2)21(28)27-23(30)26-17-8-4-3-7-15(17)22-25-18-9-5-6-10-19(18)31-22/h3-12H,1-2H3,(H2,26,27,28,30).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide has a molecular weight of 512.45 g/mol, XLogP of 6.17, 4 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)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3907645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).