trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide

C18H15ClN4OS — CID 123384351

IUPACtrans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4OS/c19-11-7-5-10(6-8-11)12-9-13(12)16(24)22-17(20)23-18-21-14-3-1-2-4-15(14)25-18/h1-8,12-13H,9H2,(H3,20,21,22,23,24)/t12-,13+/m1/s1
InChIKeyDRXSZBRMNTVZIN-OLZOCXBDSA-N
MW370.87 g/mol
LogP3.82
Rot. Bonds3

About trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 123384351) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
PubChem CID123384351
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Nametrans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4OS/c19-11-7-5-10(6-8-11)12-9-13(12)16(24)22-17(20)23-18-21-14-3-1-2-4-15(14)25-18/h1-8,12-13H,9H2,(H3,20,21,22,23,24)/t12-,13+/m1/s1
InChIKeyDRXSZBRMNTVZIN-OLZOCXBDSA-N
XLogP3.82
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 53.82
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 trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide (CID 123384351) is trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide is NC(=Nc1nc2ccccc2s1)NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is DRXSZBRMNTVZIN-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c19-11-7-5-10(6-8-11)12-9-13(12)16(24)22-17(20)23-18-21-14-3-1-2-4-15(14)25-18/h1-8,12-13H,9H2,(H3,20,21,22,23,24)/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 370.87 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 123384351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).