N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide

C23H20N4O2S — CID 51125990

IUPACN-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC(=O)Nc1cccc(Nc2nc3ccccc3s2)c1
InChIInChI=1S/C23H20N4O2S/c28-21(13-16-7-2-1-3-8-16)24-15-22(29)25-17-9-6-10-18(14-17)26-23-27-19-11-4-5-12-20(19)30-23/h1-12,14H,13,15H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyRDGGWTYTORJDBB-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.34
Rot. Bonds7

About N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide

N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide (PubChem CID 51125990) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide
PubChem CID51125990
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC(=O)Nc1cccc(Nc2nc3ccccc3s2)c1
InChIInChI=1S/C23H20N4O2S/c28-21(13-16-7-2-1-3-8-16)24-15-22(29)25-17-9-6-10-18(14-17)26-23-27-19-11-4-5-12-20(19)30-23/h1-12,14H,13,15H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyRDGGWTYTORJDBB-UHFFFAOYSA-N
XLogP4.34
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18134779
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea
CID 8562806
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
N-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-phenylacetamide
CID 29370573
3-(1,3-benzothiazol-2-ylamino)benzenesulfonamide
CID 29067972

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide?
The IUPAC name of N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide (CID 51125990) is N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCC(=O)Nc1cccc(Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide?
The InChIKey is RDGGWTYTORJDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-21(13-16-7-2-1-3-8-16)24-15-22(29)25-17-9-6-10-18(14-17)26-23-27-19-11-4-5-12-20(19)30-23/h1-12,14H,13,15H2,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide?
N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 416.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 51125990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).