N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide

C23H20N4O2S2 — CID 163920324

IUPACN-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(NC(=O)CSc4ccc(N)cc4)cc3s2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-14-2-4-15(5-3-14)22(29)27-23-26-19-11-8-17(12-20(19)31-23)25-21(28)13-30-18-9-6-16(24)7-10-18/h2-12H,13,24H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyMCGGGPDKNWZDMP-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.17
Rot. Bonds6

About N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide

N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide (PubChem CID 163920324) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
PubChem CID163920324
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC NameN-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(NC(=O)CSc4ccc(N)cc4)cc3s2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-14-2-4-15(5-3-14)22(29)27-23-26-19-11-8-17(12-20(19)31-23)25-21(28)13-30-18-9-6-16(24)7-10-18/h2-12H,13,24H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyMCGGGPDKNWZDMP-UHFFFAOYSA-N
XLogP5.17
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide
CID 141458632
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
N-[6-[3-(4-aminophenyl)sulfanyl-2-oxopropyl]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 158956981
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46328837
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
N-[4-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22777218
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide (CID 163920324) is N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3ccc(NC(=O)CSc4ccc(N)cc4)cc3s2)cc1.
What is the InChIKey of N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The InChIKey is MCGGGPDKNWZDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-14-2-4-15(5-3-14)22(29)27-23-26-19-11-8-17(12-20(19)31-23)25-21(28)13-30-18-9-6-16(24)7-10-18/h2-12H,13,24H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide has a molecular weight of 448.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 163920324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).