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

C15H14N4O2S — CID 72526954

IUPACN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)CCc1ccco1
InChIInChI=1S/C15H14N4O2S/c16-14(18-13(20)8-7-10-4-3-9-21-10)19-15-17-11-5-1-2-6-12(11)22-15/h1-6,9H,7-8H2,(H3,16,17,18,19,20)
InChIKeyBQSONQYYNRQCQO-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.58
Rot. Bonds4

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

N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide (PubChem CID 72526954) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide
PubChem CID72526954
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC NameN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)CCc1ccco1
InChIInChI=1S/C15H14N4O2S/c16-14(18-13(20)8-7-10-4-3-9-21-10)19-15-17-11-5-1-2-6-12(11)22-15/h1-6,9H,7-8H2,(H3,16,17,18,19,20)
InChIKeyBQSONQYYNRQCQO-UHFFFAOYSA-N
XLogP2.58
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
CID 86232328
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)propanamide
CID 9361546
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746
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-(pyridin-3-ylmethyl)urea
CID 155927412
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360405
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3776096
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 123384351
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822

Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide?
The IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide (CID 72526954) is N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide?
The canonical SMILES for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide is NC(=Nc1nc2ccccc2s1)NC(=O)CCc1ccco1.
What is the InChIKey of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide?
The InChIKey is BQSONQYYNRQCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c16-14(18-13(20)8-7-10-4-3-9-21-10)19-15-17-11-5-1-2-6-12(11)22-15/h1-6,9H,7-8H2,(H3,16,17,18,19,20).
What are the key properties of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide?
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide has a molecular weight of 314.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 72526954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).