N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C19H15N5O3S — CID 3776096

IUPACN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NC(N)=Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15N5O3S/c1-10(24-16(26)11-6-2-3-7-12(11)17(24)27)15(25)22-18(20)23-19-21-13-8-4-5-9-14(13)28-19/h2-10H,1H3,(H3,20,21,22,23,25)
InChIKeyHMSKIFKCSGUEMP-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.04
Rot. Bonds3

About N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 3776096) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID3776096
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC NameN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NC(N)=Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15N5O3S/c1-10(24-16(26)11-6-2-3-7-12(11)17(24)27)15(25)22-18(20)23-19-21-13-8-4-5-9-14(13)28-19/h2-10H,1H3,(H3,20,21,22,23,25)
InChIKeyHMSKIFKCSGUEMP-UHFFFAOYSA-N
XLogP2.04
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
CID 86232328
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide
CID 72526954
cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide
CID 59140291
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353
2-(1,3-dioxoisoindol-2-yl)-N'-quinazolin-4-ylpropanehydrazide
CID 119040707

Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 3776096) is N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)NC(N)=Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is HMSKIFKCSGUEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-10(24-16(26)11-6-2-3-7-12(11)17(24)27)15(25)22-18(20)23-19-21-13-8-4-5-9-14(13)28-19/h2-10H,1H3,(H3,20,21,22,23,25).
What are the key properties of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 393.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 3776096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).