(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide

C18H16N4OS — CID 123236409

IUPAC(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)C1C[C@H]1c1ccccc1
InChIInChI=1S/C18H16N4OS/c19-17(22-18-20-14-8-4-5-9-15(14)24-18)21-16(23)13-10-12(13)11-6-2-1-3-7-11/h1-9,12-13H,10H2,(H3,19,20,21,22,23)/t12-,13?/m0/s1
InChIKeyBXGZUBVWKNCZOL-UEWDXFNNSA-N
MW336.42 g/mol
LogP3.16
Rot. Bonds3

About (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide

(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 123236409) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID123236409
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)C1C[C@H]1c1ccccc1
InChIInChI=1S/C18H16N4OS/c19-17(22-18-20-14-8-4-5-9-15(14)24-18)21-16(23)13-10-12(13)11-6-2-1-3-7-11/h1-9,12-13H,10H2,(H3,19,20,21,22,23)/t12-,13?/m0/s1
InChIKeyBXGZUBVWKNCZOL-UEWDXFNNSA-N
XLogP3.16
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide (CID 123236409) is (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide is NC(=Nc1nc2ccccc2s1)NC(=O)C1C[C@H]1c1ccccc1.
What is the InChIKey of (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is BXGZUBVWKNCZOL-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H16N4OS/c19-17(22-18-20-14-8-4-5-9-15(14)24-18)21-16(23)13-10-12(13)11-6-2-1-3-7-11/h1-9,12-13H,10H2,(H3,19,20,21,22,23)/t12-,13?/m0/s1.
What are the key properties of (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide?
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123236409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).