N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide

C22H16ClN3O2S2 — CID 22782986

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H16ClN3O2S2/c1-28-15-6-4-5-13(11-15)20(27)26-22(29)25-17-10-9-14(23)12-16(17)21-24-18-7-2-3-8-19(18)30-21/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyLBWXIKUTVZBLFZ-UHFFFAOYSA-N
MW453.98 g/mol
LogP5.75
Rot. Bonds4

About N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide

N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 22782986) has the molecular formula C22H16ClN3O2S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID22782986
Molecular FormulaC22H16ClN3O2S2
Molecular Weight453.98 g/mol
Exact Mass453.04
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H16ClN3O2S2/c1-28-15-6-4-5-13(11-15)20(27)26-22(29)25-17-10-9-14(23)12-16(17)21-24-18-7-2-3-8-19(18)30-21/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyLBWXIKUTVZBLFZ-UHFFFAOYSA-N
XLogP5.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 55.75
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-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 46364016
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide (CID 22782986) is N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is LBWXIKUTVZBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S2/c1-28-15-6-4-5-13(11-15)20(27)26-22(29)25-17-10-9-14(23)12-16(17)21-24-18-7-2-3-8-19(18)30-21/h2-12H,1H3,(H2,25,26,27,29).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 453.98 g/mol, XLogP of 5.75, 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)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 22782986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).