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

C22H17N3O2S2 — CID 1339505

IUPACN-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C22H17N3O2S2/c1-27-17-9-5-6-14(13-17)20(26)25-22(28)23-16-8-4-7-15(12-16)21-24-18-10-2-3-11-19(18)29-21/h2-13H,1H3,(H2,23,25,26,28)
InChIKeyPVMWJLWDRFNRPA-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.10
Rot. Bonds4

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

N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 1339505) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID1339505
Molecular FormulaC22H17N3O2S2
Molecular Weight419.53 g/mol
Exact Mass419.08
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C22H17N3O2S2/c1-27-17-9-5-6-14(13-17)20(26)25-22(28)23-16-8-4-7-15(12-16)21-24-18-10-2-3-11-19(18)29-21/h2-13H,1H3,(H2,23,25,26,28)
InChIKeyPVMWJLWDRFNRPA-UHFFFAOYSA-N
XLogP5.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.10
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-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
CID 3311571
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 2902322
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 46364016
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4211759
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide (CID 1339505) is N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is PVMWJLWDRFNRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S2/c1-27-17-9-5-6-14(13-17)20(26)25-22(28)23-16-8-4-7-15(12-16)21-24-18-10-2-3-11-19(18)29-21/h2-13H,1H3,(H2,23,25,26,28).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 419.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 1339505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).