trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C15H13ClN2OS — CID 40606384

IUPACtrans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1ccc(Cl)s1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C15H13ClN2OS/c16-14-7-6-11(20-14)9-17-18-15(19)13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H,18,19)/b17-9-/t12-,13+/m1/s1
InChIKeyWOVUUKFCTBBDTC-JZPXEFJASA-N
MW304.80 g/mol
LogP3.66
Rot. Bonds4

About trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 40606384) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID40606384
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Nametrans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1ccc(Cl)s1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C15H13ClN2OS/c16-14-7-6-11(20-14)9-17-18-15(19)13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H,18,19)/b17-9-/t12-,13+/m1/s1
InChIKeyWOVUUKFCTBBDTC-JZPXEFJASA-N
XLogP3.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40528188
(3S,4R)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 5406050
(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7393389
cis-(1S,2R)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7452524
trans-(1R,2R)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5392525
N-[(3-chlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832952
cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40573329
trans-(1S,2S)-2-phenyl-N-(pyridin-4-ylmethylideneamino)cyclopropane-1-carboxamide
CID 129359921
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
cis-(1R,2S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975061
trans-(1R,2R)-N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 739752

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 40606384) is trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C\c1ccc(Cl)s1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is WOVUUKFCTBBDTC-JZPXEFJASA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-14-7-6-11(20-14)9-17-18-15(19)13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H,18,19)/b17-9-/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 304.80 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 40606384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).